SDF/Mol File of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid (C10H18O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid Molecule

• Chemical structure of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid is available in chemical structure page of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid

  The molecular weight of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid is available in molecular weight page of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid

  The chemical formula of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid is given in chemical formula page of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid is:

  InChI=1S/C10H18O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t7-,8+,9-/m1/s1

  It can provide a standard way to encode the molecular information of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic 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 (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid is:

  InChIKey=BGPAVAOBLHLBRB-HRDYMLBCSA-N

  The InChIKey may allow easier web searches for (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid, but it needs to be linked to the full InChI to get back to the original structure of the (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid

  The (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid including the registry numbers are listed below, if available:

  
  
  None available.

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(2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid Identification Summary Frequently Asked Questions (FAQs)

What’s the (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid formula?
C10H18O2
How many atoms and what elements are included in the (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid molecule?
30 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid structure?
30 bond(s) - 12 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s)
What’s the (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid’s molar mass?
170.24872 g/mol
What’s the SMILES structure of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid?
CC1CCCC(C1)C(C)C(O)=O
What’s the InChI code of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid?
InChI=1S/C10H18O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t7-,8+,9-/m1/s1
What’s the InChIKey format of (2S)-2-[(1R,3R)-3-methylcyclohexyl]propanoic acid?
BGPAVAOBLHLBRB-HRDYMLBCSA-N

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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).