3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid

C18H22O5 — CID 151401797

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CC(C(=O)O)CCC1=O
InChIInChI=1S/C18H22O5/c1-17(2,3)23-16(22)18(13-7-5-4-6-8-13)11-12(15(20)21)9-10-14(18)19/h4-8,12H,9-11H2,1-3H3,(H,20,21)
InChIKeyOWQKFFUYBNUMNS-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.72
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid (PubChem CID 151401797) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid
PubChem CID151401797
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CC(C(=O)O)CCC1=O
InChIInChI=1S/C18H22O5/c1-17(2,3)23-16(22)18(13-7-5-4-6-8-13)11-12(15(20)21)9-10-14(18)19/h4-8,12H,9-11H2,1-3H3,(H,20,21)
InChIKeyOWQKFFUYBNUMNS-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate
CID 25228547
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 59692973
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 1-(1-benzofuran-2-yl)-2-(hydroxymethyl)cyclopropane-1-carboxylate
CID 22144875
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid (CID 151401797) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1(c2ccccc2)CC(C(=O)O)CCC1=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid?
The InChIKey is OWQKFFUYBNUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-17(2,3)23-16(22)18(13-7-5-4-6-8-13)11-12(15(20)21)9-10-14(18)19/h4-8,12H,9-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 151401797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).