4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid

C11H10O5 — CID 54521198

IUPAC4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(O)c(C(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H10O5/c1-16-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyYPYVTORZHBVOMT-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.22
Rot. Bonds4

About 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid

4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 54521198) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID54521198
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(O)c(C(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H10O5/c1-16-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyYPYVTORZHBVOMT-UHFFFAOYSA-N
XLogP1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(2-hydroxy-5-methoxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 139707986
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid (CID 54521198) is 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(O)c(C(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is YPYVTORZHBVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-16-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-6,12H,1H3,(H,14,15).
What are the key properties of 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid?
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54521198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).