3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid

C11H10O3 — CID 39238188

IUPAC3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
SMILESCOc1ccc(C#CC(=O)O)cc1C
InChIInChI=1S/C11H10O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,1-2H3,(H,12,13)
InChIKeyBJFJDPXAXUZAPN-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.44
Rot. Bonds1

About 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid

3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid (PubChem CID 39238188) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
PubChem CID39238188
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
SMILESCOc1ccc(C#CC(=O)O)cc1C
InChIInChI=1S/C11H10O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,1-2H3,(H,12,13)
InChIKeyBJFJDPXAXUZAPN-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
CID 82076876
3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
CID 81284235
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
4-methoxy-3-methylbenzoyl cyanide
CID 116918931

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid (CID 39238188) is 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid is COc1ccc(C#CC(=O)O)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid?
The InChIKey is BJFJDPXAXUZAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,1-2H3,(H,12,13).
What are the key properties of 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid?
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 39238188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).