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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).