[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate

C18H24O3 — CID 12636101

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyWBMULNOFMGKWPA-IMJJTQAJSA-N
MW288.39 g/mol
LogP3.87
Rot. Bonds4

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate (PubChem CID 12636101) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate
PubChem CID12636101
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyWBMULNOFMGKWPA-IMJJTQAJSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylformate
CID 15349
Methyl phenylglyoxalate
CID 84835
(-)-Menthyl benzoate
CID 93868
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
(-)-Menthyl phenylacetate
CID 9993505
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-
CID 170088
2-Oxo-2-phenylethyl 4-methylbenzoate
CID 570679
Benzoin acetate
CID 95416
Pibecarb
CID 71114
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
Ethyl 2-(4-methylphenyl)-2-oxoacetate
CID 2736443

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate (CID 12636101) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate?
The InChIKey is WBMULNOFMGKWPA-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate has a molecular weight of 288.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 12636101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).