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

C11H10O5 — CID 12741452

IUPAC(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c(O)c1
InChIInChI=1S/C11H10O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-6,13H,1H3,(H,14,15)/b5-4+
InChIKeyJAGWGYMZWHJUST-SNAWJCMRSA-N
MW222.20 g/mol
LogP1.22
Rot. Bonds4

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

(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 12741452) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID12741452
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c(O)c1
InChIInChI=1S/C11H10O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-6,13H,1H3,(H,14,15)/b5-4+
InChIKeyJAGWGYMZWHJUST-SNAWJCMRSA-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

4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 10802003
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one
CID 46227283
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 12741452) is (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C=C/C(=O)O)c(O)c1.
What is the InChIKey of (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is JAGWGYMZWHJUST-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-6,13H,1H3,(H,14,15)/b5-4+.
What are the key properties of (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2-hydroxy-4-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 (E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 12741452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).