(E)-4-oxo-4-phenylmethoxybut-2-enoic acid

C11H10O4 — CID 6437229

IUPAC(E)-4-oxo-4-phenylmethoxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/b7-6+
InChIKeyQKUGKZFASYQCGO-VOTSOKGWSA-N
MW206.20 g/mol
LogP1.37
Rot. Bonds4

About (E)-4-oxo-4-phenylmethoxybut-2-enoic acid

(E)-4-oxo-4-phenylmethoxybut-2-enoic acid (PubChem CID 6437229) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-4-oxo-4-phenylmethoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-phenylmethoxybut-2-enoic acid
PubChem CID6437229
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(E)-4-oxo-4-phenylmethoxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/b7-6+
InChIKeyQKUGKZFASYQCGO-VOTSOKGWSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-phenylmethoxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-phenylmethoxybut-2-enoic acid (CID 6437229) is (E)-4-oxo-4-phenylmethoxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-phenylmethoxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-phenylmethoxybut-2-enoic acid is O=C(O)/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of (E)-4-oxo-4-phenylmethoxybut-2-enoic acid?
The InChIKey is QKUGKZFASYQCGO-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)/b7-6+.
What are the key properties of (E)-4-oxo-4-phenylmethoxybut-2-enoic acid?
(E)-4-oxo-4-phenylmethoxybut-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-phenylmethoxybut-2-enoic acid is sourced from PubChem (CID 6437229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).