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

C16H20O3 — CID 141355521

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 Name4-(3,3-dimethylcyclobutanecarbonyl)-2-ethylbenzoic acid
PubChem CID141355521
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-(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
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).