3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid

C18H24O3 — CID 66894754

IUPAC3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid
SMILESCc1ccc(C(C(=O)O)(C2CCC(=O)C2)C(C)(C)C)cc1
InChIInChI=1S/C18H24O3/c1-12-5-7-13(8-6-12)18(16(20)21,17(2,3)4)14-9-10-15(19)11-14/h5-8,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyPZICNKBOWVCLAG-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.73
Rot. Bonds3

About 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid

3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid (PubChem CID 66894754) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid
PubChem CID66894754
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid
SMILESCc1ccc(C(C(=O)O)(C2CCC(=O)C2)C(C)(C)C)cc1
InChIInChI=1S/C18H24O3/c1-12-5-7-13(8-6-12)18(16(20)21,17(2,3)4)14-9-10-15(19)11-14/h5-8,14H,9-11H2,1-4H3,(H,20,21)
InChIKeyPZICNKBOWVCLAG-UHFFFAOYSA-N
XLogP3.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
CID 141123718
2-amino-2-cyclopropyl-2-(4-methylphenyl)acetic acid
CID 5151318
3-(4-methylbenzoyl)cyclopentan-1-one
CID 79639548
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
3-amino-2-cyclopropyl-2-(4-methylphenyl)propanoic acid
CID 106509266
2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate
CID 22634783
2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid
CID 141123693
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-(4-methylphenyl)acetic acid
CID 69075532
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
3-(4-hydroxyphenyl)cyclopentan-1-one;3-(4-methylphenyl)cyclopentan-1-one
CID 167708371

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid (CID 66894754) is 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid is Cc1ccc(C(C(=O)O)(C2CCC(=O)C2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid?
The InChIKey is PZICNKBOWVCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-5-7-13(8-6-12)18(16(20)21,17(2,3)4)14-9-10-15(19)11-14/h5-8,14H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid?
3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methylphenyl)-2-(3-oxocyclopentyl)butanoic acid is sourced from PubChem (CID 66894754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).