[(1S)-2-oxocycloheptyl] benzoate

C14H16O3 — CID 11770325

IUPAC[(1S)-2-oxocycloheptyl] benzoate
SMILESO=C(O[C@H]1CCCCCC1=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/t13-/m0/s1
InChIKeyAPFABFFIGWWJSK-ZDUSSCGKSA-N
MW232.28 g/mol
LogP2.75
Rot. Bonds2

About [(1S)-2-oxocycloheptyl] benzoate

[(1S)-2-oxocycloheptyl] benzoate (PubChem CID 11770325) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1S)-2-oxocycloheptyl] benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocycloheptyl] benzoate
PubChem CID11770325
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(1S)-2-oxocycloheptyl] benzoate
SMILESO=C(O[C@H]1CCCCCC1=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/t13-/m0/s1
InChIKeyAPFABFFIGWWJSK-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocycloheptyl] benzoate?
The IUPAC name of [(1S)-2-oxocycloheptyl] benzoate (CID 11770325) is [(1S)-2-oxocycloheptyl] benzoate.
What is the SMILES notation for [(1S)-2-oxocycloheptyl] benzoate?
The canonical SMILES for [(1S)-2-oxocycloheptyl] benzoate is O=C(O[C@H]1CCCCCC1=O)c1ccccc1.
What is the InChIKey of [(1S)-2-oxocycloheptyl] benzoate?
The InChIKey is APFABFFIGWWJSK-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of [(1S)-2-oxocycloheptyl] benzoate?
[(1S)-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 [(1S)-2-oxocycloheptyl] benzoate is sourced from PubChem (CID 11770325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).