[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate

C15H16O3 — CID 2739730

IUPAC[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)CC(c2ccc(C)cc2)C1
InChIInChI=1S/C15H16O3/c1-10-3-5-12(6-4-10)13-7-14(17)9-15(8-13)18-11(2)16/h3-6,9,13H,7-8H2,1-2H3
InChIKeyLSLDLMBNQPWZFY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds2

About [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate

[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate (PubChem CID 2739730) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate
PubChem CID2739730
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=O)CC(c2ccc(C)cc2)C1
InChIInChI=1S/C15H16O3/c1-10-3-5-12(6-4-10)13-7-14(17)9-15(8-13)18-11(2)16/h3-6,9,13H,7-8H2,1-2H3
InChIKeyLSLDLMBNQPWZFY-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 6975456
(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
CID 139087378
[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 4234759
6-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one
CID 66489900
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
(3-oxocyclohexen-1-yl) acetate
CID 2755443
3-(2-methylpropoxy)-5-phenylcyclohex-2-en-1-one
CID 44725204
[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 17065092
(3-oxo-5-phenylcyclohexen-1-yl) 6-phenoxypyridine-3-carboxylate
CID 175518737
(4-methylphenyl) acetate;zinc
CID 159589232
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate?
The IUPAC name of [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate (CID 2739730) is [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate.
What is the SMILES notation for [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate?
The canonical SMILES for [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate is CC(=O)OC1=CC(=O)CC(c2ccc(C)cc2)C1.
What is the InChIKey of [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate?
The InChIKey is LSLDLMBNQPWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-10-3-5-12(6-4-10)13-7-14(17)9-15(8-13)18-11(2)16/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate?
[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate is sourced from PubChem (CID 2739730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).