4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid

C12H12O4 — CID 77055045

IUPAC4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C)cc1C(=O)C=CC(=O)O
InChIInChI=1S/C12H12O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyRHGCCFAFZMVHBO-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.83
Rot. Bonds4

About 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid

4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 77055045) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
PubChem CID77055045
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C)cc1C(=O)C=CC(=O)O
InChIInChI=1S/C12H12O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyRHGCCFAFZMVHBO-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
CID 82051890
(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82551153
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid (CID 77055045) is 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid is COc1ccc(C)cc1C(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is RHGCCFAFZMVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-3-5-11(16-2)9(7-8)10(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid?
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).