Molecular Weight of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid (C15H17NO3)
Identification of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid Chemical Compound
| Chemical Formula | C15H17NO3 |
|---|---|
| Molecular Weight | 259.30038 g/mol |
| IUPAC Name | 4-{[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]amino}benzoic acid |
| SMILES String | CC1(C)CC(=O)CC(C1)=Nc2ccc(cc2)C(O)=O |
| InChI | InChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+ |
| InChIKey | MBSZERUOZLOTSH-FOWTUZBSSA-N |
Molecular Weight Description
The 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid molecule consists of 17 Hydrogen atom(s), 15 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) - a total of 36 atom(s). The molecular weight of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 259.30038 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid Molecule
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Structure Data File (SDF/MOL File) of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
The structure data file (SDF/MOL File) of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is available for download in the SDF page of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid, which provides the information on atoms, bonds, connectivity and coordinates of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid. The 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
The molecular structure image of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is available in chemical structure page of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid and the chemical bonds that hold the atoms together.
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Chemical formula of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
The molecular formula of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is given in chemical formula page of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
In addition to the molecular weight information, the structural information of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid in a textual expression is available via InChi. The full standard InChI of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is given below:
InChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+
It can provide a way to encode the molecular information of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid is:
InChIKey=MBSZERUOZLOTSH-FOWTUZBSSA-N
It may allow easier web searches for 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
There may be different names of the 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- 4-[(5,5-dimethyl-3-oxocyclohexylidene)azamethyl]benzoic acid
- 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)benzoic acid
- BAS 03386366
- RTR-041387
- 3567AE
- HMS2185H09
- HMS1704B15
- 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzoic acid
- 4-((3,3-Dimethyl-5-oxocyclohexylidene)amino)benzoic acid
- 436811-31-3
- 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid? |
|---|
| C15H17NO3 |
| How many atoms and what are the elements in the 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid molecule? |
| 36 atom(s) - 17 Hydrogen atom(s), 15 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid structure? |
| 37 bond(s) - 20 non-H bond(s), 9 multiple bond(s), 2 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 ketone(s) (aliphatic), 1 imine(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the molar mass of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid? |
| 259.30038 g/mol |
| What’s the SMILES format of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid? |
| CC1(C)CC(=O)CC(C1)=Nc2ccc(cc2)C(O)=O |
| What’s the InChI format of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid? |
| InChI=1S/C15H17NO3/c1-15(2)8-12(7-13(17)9-15)16-11-5-3-10(4-6-11)14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)/b16-12+ |
| What’s the InChIKey string of 4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid? |
| MBSZERUOZLOTSH-FOWTUZBSSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).