(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid

C11H10O4 — CID 138679673

IUPAC(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
SMILESO=C(O)C(=O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C11H10O4/c12-7-9(10(13)11(14)15)6-8-4-2-1-3-5-8/h1-6,12H,7H2,(H,14,15)/b9-6+
InChIKeyAZDLNMPBNQWZLU-RMKNXTFCSA-N
MW206.20 g/mol
LogP0.72
Rot. Bonds4

About (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid

(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid (PubChem CID 138679673) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
PubChem CID138679673
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
SMILESO=C(O)C(=O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C11H10O4/c12-7-9(10(13)11(14)15)6-8-4-2-1-3-5-8/h1-6,12H,7H2,(H,14,15)/b9-6+
InChIKeyAZDLNMPBNQWZLU-RMKNXTFCSA-N
XLogP0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
2-benzylidenebutanediamide
CID 141083330

Frequently Asked Questions

What is the IUPAC name of (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid (CID 138679673) is (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid is O=C(O)C(=O)/C(=C/c1ccccc1)CO.
What is the InChIKey of (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid?
The InChIKey is AZDLNMPBNQWZLU-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H10O4/c12-7-9(10(13)11(14)15)6-8-4-2-1-3-5-8/h1-6,12H,7H2,(H,14,15)/b9-6+.
What are the key properties of (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid?
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid is sourced from PubChem (CID 138679673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).