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

C10H8O3 — CID 676116

IUPAC(E)-4-oxo-4-phenylbut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
InChIKeyPLPDHGOODMBBGN-VOTSOKGWSA-N
MW176.17 g/mol
LogP1.51
Rot. Bonds3

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

(E)-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 676116) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is (E)-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-phenylbut-2-enoic acid
PubChem CID676116
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name(E)-4-oxo-4-phenylbut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
InChIKeyPLPDHGOODMBBGN-VOTSOKGWSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylbut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-phenylbut-2-enoic acid (CID 676116) is (E)-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-phenylbut-2-enoic acid is O=C(O)/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is PLPDHGOODMBBGN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+.
What are the key properties of (E)-4-oxo-4-phenylbut-2-enoic acid?
(E)-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 676116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).