2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid

C14H16O4 — CID 116918521

IUPAC2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)C2CC2C(=O)O)cc1C
InChIInChI=1S/C14H16O4/c1-3-18-12-5-4-9(6-8(12)2)13(15)10-7-11(10)14(16)17/h4-6,10-11H,3,7H2,1-2H3,(H,16,17)
InChIKeyUVIYXYWFCULOGC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid

2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 116918521) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
PubChem CID116918521
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)C2CC2C(=O)O)cc1C
InChIInChI=1S/C14H16O4/c1-3-18-12-5-4-9(6-8(12)2)13(15)10-7-11(10)14(16)17/h4-6,10-11H,3,7H2,1-2H3,(H,16,17)
InChIKeyUVIYXYWFCULOGC-UHFFFAOYSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 10925192
(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
(4-ethoxy-3-methylphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921953
2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181484
2-(4-fluoro-3,5-dimethylbenzoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114392026
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid (CID 116918521) is 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid is CCOc1ccc(C(=O)C2CC2C(=O)O)cc1C.
What is the InChIKey of 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is UVIYXYWFCULOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-12-5-4-9(6-8(12)2)13(15)10-7-11(10)14(16)17/h4-6,10-11H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid?
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116918521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).