(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate

C15H16O3 — CID 13380302

IUPAC(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(C)(c2ccccc2)C=CC1=O
InChIInChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3
InChIKeyUFKAGPVSJKGCJJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.40
Rot. Bonds2

About (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate

(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate (PubChem CID 13380302) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
PubChem CID13380302
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(C)(c2ccccc2)C=CC1=O
InChIInChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3
InChIKeyUFKAGPVSJKGCJJ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 101473342
(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 10878427
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1S,2R,3S,4S,6R,7S)-2,4-dimethyl-1,7-diphenyl-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 10782813
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate
CID 101386025
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
CID 86215227
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418
4,4,6-triphenylcyclohex-2-en-1-one
CID 11012776
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate (CID 13380302) is (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate is CC(=O)OC1CC(C)(c2ccccc2)C=CC1=O.
What is the InChIKey of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The InChIKey is UFKAGPVSJKGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3.
What are the key properties of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate has a molecular weight of 244.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 13380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).