(2-oxocycloheptyl) benzoate

C14H16O3 — CID 12723134

IUPAC(2-oxocycloheptyl) benzoate
SMILESO=C(OC1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C14H16O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKeyAPFABFFIGWWJSK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.75
Rot. Bonds2

About (2-oxocycloheptyl) benzoate

(2-oxocycloheptyl) benzoate (PubChem CID 12723134) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2-oxocycloheptyl) benzoate.

Molecular Properties

Compound Name(2-oxocycloheptyl) benzoate
PubChem CID12723134
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2-oxocycloheptyl) benzoate
SMILESO=C(OC1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C14H16O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKeyAPFABFFIGWWJSK-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-oxocyclododecyl) 2-iodobenzoate
CID 15438266
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[(1R)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086538
[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086537
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
CID 2380279
(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate
CID 42895011
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
[(1R)-2-oxocyclohexyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8725942
[(1R)-2-oxocyclohexyl] 2-(4-benzoylphenoxy)acetate
CID 7839651
(2-oxocyclohexyl) 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3957619
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148

Frequently Asked Questions

What is the IUPAC name of (2-oxocycloheptyl) benzoate?
The IUPAC name of (2-oxocycloheptyl) benzoate (CID 12723134) is (2-oxocycloheptyl) benzoate.
What is the SMILES notation for (2-oxocycloheptyl) benzoate?
The canonical SMILES for (2-oxocycloheptyl) benzoate is O=C(OC1CCCCCC1=O)c1ccccc1.
What is the InChIKey of (2-oxocycloheptyl) benzoate?
The InChIKey is APFABFFIGWWJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2.
What are the key properties of (2-oxocycloheptyl) benzoate?
(2-oxocycloheptyl) benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocycloheptyl) benzoate is sourced from PubChem (CID 12723134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).