(3-oxocyclohexen-1-yl) benzoate

C13H12O3 — CID 3641779

IUPAC(3-oxocyclohexen-1-yl) benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)CCC1
InChIInChI=1S/C13H12O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyOBDRHMVLOOMVQK-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.48
Rot. Bonds2

About (3-oxocyclohexen-1-yl) benzoate

(3-oxocyclohexen-1-yl) benzoate (PubChem CID 3641779) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) benzoate
PubChem CID3641779
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(3-oxocyclohexen-1-yl) benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)CCC1
InChIInChI=1S/C13H12O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyOBDRHMVLOOMVQK-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) benzoate (CID 3641779) is (3-oxocyclohexen-1-yl) benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) benzoate is O=C1C=C(OC(=O)c2ccccc2)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) benzoate?
The InChIKey is OBDRHMVLOOMVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2.
What are the key properties of (3-oxocyclohexen-1-yl) benzoate?
(3-oxocyclohexen-1-yl) benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) benzoate is sourced from PubChem (CID 3641779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).