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

Name: 3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₂O₃ — CID 103551694

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
PubChem CID	103551694
Molecular Formula	C₁₇H₂₂O₃
Molecular Weight	274.36 g/mol
Exact Mass	274.16
IUPAC Name	3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
SMILES	CCC(C)c1ccc(C(=O)C2CCC(C(=O)O)C2)cc1
InChI	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)
InChIKey	ILJIMOXKJJIWOZ-UHFFFAOYSA-N
XLogP	3.88
TPSA	54.37 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.36
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 103551694 — identifiers, structure, computed properties (public domain)

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