4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid

Name: 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₀O₃ — CID 141355521

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

IUPAC4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid

SMILESCCc1cc(C(=O)C2CC(C)(C)C2)ccc1C(=O)O

InChIInChI=1S/C16H20O3/c1-4-10-7-11(5-6-13(10)15(18)19)14(17)12-8-16(2,3)9-12/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)

InChIKeyPBZMQBASKVBQBP-UHFFFAOYSA-N

MW260.33 g/mol

LogP3.57

Rot. Bonds4

About 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid

4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid (PubChem CID 141355521) has the molecular formula C₁₆H₂₀O₃ and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid.

Molecular Properties

Compound Name	4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid
PubChem CID	141355521
Molecular Formula	C₁₆H₂₀O₃
Molecular Weight	260.33 g/mol
Exact Mass	260.14
IUPAC Name	4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid
SMILES	CCc1cc(C(=O)C2CC(C)(C)C2)ccc1C(=O)O
InChI	InChI=1S/C16H20O3/c1-4-10-7-11(5-6-13(10)15(18)19)14(17)12-8-16(2,3)9-12/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)
InChIKey	PBZMQBASKVBQBP-UHFFFAOYSA-N
XLogP	3.57
TPSA	54.37 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.33
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid?

The IUPAC name of 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid (CID 141355521) is 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid.

What is the SMILES notation for 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid?

The canonical SMILES for 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid is CCc1cc(C(=O)C2CC(C)(C)C2)ccc1C(=O)O.

What is the InChIKey of 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid?

The InChIKey is PBZMQBASKVBQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-10-7-11(5-6-13(10)15(18)19)14(17)12-8-16(2,3)9-12/h5-7,12H,4,8-9H2,1-3H3,(H,18,19).

What are the key properties of 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid?

4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid is sourced from PubChem (CID 141355521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 141355521 — identifiers, structure, computed properties (public domain)

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