3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid

C17H22O3 — CID 103551694

IUPAC3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCCC(C)c1ccc(C(=O)C2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22O3/c1-3-11(2)12-4-6-13(7-5-12)16(18)14-8-9-15(10-14)17(19)20/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyILJIMOXKJJIWOZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.88
Rot. Bonds5

About 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid

3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 103551694) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
PubChem CID103551694
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCCC(C)c1ccc(C(=O)C2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H22O3/c1-3-11(2)12-4-6-13(7-5-12)16(18)14-8-9-15(10-14)17(19)20/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyILJIMOXKJJIWOZ-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277
1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
CID 67689363
2-(4-butan-2-ylphenyl)-2-cyclopentylacetic acid
CID 82484792
3-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 57168194
(4-propan-2-ylphenyl)-(4-propylcyclohexyl)methanone
CID 65424840
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
amino 4-butan-2-ylbenzoate
CID 89484351
methyl (2R)-2-[4-(cyclopropanecarbonyl)phenyl]propanoate
CID 125466574
(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone
CID 62799391
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
3-(3-bromo-4-propoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551813

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid (CID 103551694) is 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid is CCC(C)c1ccc(C(=O)C2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is ILJIMOXKJJIWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-11(2)12-4-6-13(7-5-12)16(18)14-8-9-15(10-14)17(19)20/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid?
3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).