3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid

C12H12O3 — CID 82076876

IUPAC3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
SMILESCOc1cc(C)c(C#CC(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-8-7-11(15-3)9(2)6-10(8)4-5-12(13)14/h6-7H,1-3H3,(H,13,14)
InChIKeyDBNHDWRAFBXZND-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.75
Rot. Bonds1

About 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid

3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid (PubChem CID 82076876) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
PubChem CID82076876
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
SMILESCOc1cc(C)c(C#CC(=O)O)cc1C
InChIInChI=1S/C12H12O3/c1-8-7-11(15-3)9(2)6-10(8)4-5-12(13)14/h6-7H,1-3H3,(H,13,14)
InChIKeyDBNHDWRAFBXZND-UHFFFAOYSA-N
XLogP1.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.75
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-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
3-(2,5-dimethoxy-4-methylphenyl)prop-2-ynyl acetate
CID 118253185
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid (CID 82076876) is 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid is COc1cc(C)c(C#CC(=O)O)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid?
The InChIKey is DBNHDWRAFBXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-7-11(15-3)9(2)6-10(8)4-5-12(13)14/h6-7H,1-3H3,(H,13,14).
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid?
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 82076876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).