3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid

Name: 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₈O₃ — CID 158555018

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

IUPAC3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid

SMILESCc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1

InChIInChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23)

InChIKeyDYELCRCMZDBSNG-UHFFFAOYSA-N

MW316.44 g/mol

LogP4.71

Rot. Bonds5

About 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid

3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid (PubChem CID 158555018) has the molecular formula C₂₀H₂₈O₃ and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid.

Molecular Properties

Compound Name	3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
PubChem CID	158555018
Molecular Formula	C₂₀H₂₈O₃
Molecular Weight	316.44 g/mol
Exact Mass	316.20
IUPAC Name	3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
SMILES	Cc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1
InChI	InChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23)
InChIKey	DYELCRCMZDBSNG-UHFFFAOYSA-N
XLogP	4.71
TPSA	54.37 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?

The IUPAC name of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid (CID 158555018) is 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?

The canonical SMILES for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid is Cc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)C)CCCC2)c(C)c1.

What is the InChIKey of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?

The InChIKey is DYELCRCMZDBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)17(19(22)23)20(8-6-7-9-20)18(21)16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3,(H,22,23).

What are the key properties of 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid?

3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid has a molecular weight of 316.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid is sourced from PubChem (CID 158555018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 158555018 — identifiers, structure, computed properties (public domain)

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