SDF/Mol File of Ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate (C19H27NO3)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate Molecule

• Chemical structure of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate is available in chemical structure page of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

  The molecular weight of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate is available in molecular weight page of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate, 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 ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

  The chemical formula of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate is given in chemical formula page of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate, 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 ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate is:

  InChI=1S/C19H27NO3/c1-2-23-19(22)8-5-3-4-7-18(21)17-11-9-16(10-12-17)15-20-13-6-14-20/h9-12H,2-8,13-15H2,1H3

  It can provide a standard way to encode the molecular information of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate 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 ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate is:

  InChIKey=YLCQBJIOARGKPV-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

  The ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate including the registry numbers are listed below, if available:

  • Ethyl 7-{4-[(azetidin-1-yl)methyl]phenyl}-7-oxoheptanoate
  • MFCD07699560
  • 898757-28-3
  • ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate

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Ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate Identification Summary Frequently Asked Questions (FAQs)

What’s the ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate formula?
C19H27NO3
How many atoms and what elements are included in the ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate molecule?
50 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate structure?
51 bond(s) - 24 non-H bond(s), 8 multiple bond(s), 11 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 four-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), 1 tertiary amine(s) (aliphatic), and 1 Azetidine(s)
What’s the ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate’s molar mass?
317.42258 g/mol
What’s the SMILES structure of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate?
CCOC(=O)CCCCCC(=O)c2ccc(CN1CCC1)cc2
What’s the InChI code of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate?
InChI=1S/C19H27NO3/c1-2-23-19(22)8-5-3-4-7-18(21)17-11-9-16(10-12-17)15-20-13-6-14-20/h9-12H,2-8,13-15H2,1H3
What’s the InChIKey format of ethyl 7-[4-(azetidinomethyl)phenyl]-7-oxoheptanoate?
YLCQBJIOARGKPV-UHFFFAOYSA-N

24 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).