(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate

C14H14O3 — CID 71399062

IUPAC(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
SMILESCC1=CC(OC(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H14O3/c1-10-7-8-12(15)13(9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3
InChIKeyKDOAVFLSHBBFPZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.52
Rot. Bonds2

About (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate

(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate (PubChem CID 71399062) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate.

Molecular Properties

Compound Name(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
PubChem CID71399062
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
SMILESCC1=CC(OC(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H14O3/c1-10-7-8-12(15)13(9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3
InChIKeyKDOAVFLSHBBFPZ-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
CID 159654598
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(2-oxocycloheptyl) benzoate
CID 12723134
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
2-benzoylcyclopentane-1,3-dione
CID 15625879
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891

Frequently Asked Questions

What is the IUPAC name of (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate?
The IUPAC name of (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate (CID 71399062) is (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate.
What is the SMILES notation for (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate?
The canonical SMILES for (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate is CC1=CC(OC(=O)c2ccccc2)C(=O)CC1.
What is the InChIKey of (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate?
The InChIKey is KDOAVFLSHBBFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-10-7-8-12(15)13(9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3.
What are the key properties of (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate?
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate has a molecular weight of 230.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-6-oxocyclohex-2-en-1-yl) benzoate is sourced from PubChem (CID 71399062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).