(E)-4-phenylbut-3-enoate

C10H8O2 — CID 176539438

IUPAC(E)-4-phenylbut-3-enoate
SMILESO=C([O-])[CH+]/C=C/c1ccccc1
InChIInChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChIKeyJVEMEPSGBPRQIH-QPJJXVBHSA-N
MW160.17 g/mol
LogP0.65
Rot. Bonds3

About (E)-4-phenylbut-3-enoate

(E)-4-phenylbut-3-enoate (PubChem CID 176539438) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is (E)-4-phenylbut-3-enoate.

Molecular Properties

Compound Name(E)-4-phenylbut-3-enoate
PubChem CID176539438
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name(E)-4-phenylbut-3-enoate
SMILESO=C([O-])[CH+]/C=C/c1ccccc1
InChIInChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChIKeyJVEMEPSGBPRQIH-QPJJXVBHSA-N
XLogP0.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-phenylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
propanedioate;(E)-stilbene
CID 19773481
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
acetic acid;stilbene
CID 172803728
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
zinc bis(4-phenylbut-3-enoate)
CID 66673127

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenylbut-3-enoate?
The IUPAC name of (E)-4-phenylbut-3-enoate (CID 176539438) is (E)-4-phenylbut-3-enoate.
What is the SMILES notation for (E)-4-phenylbut-3-enoate?
The canonical SMILES for (E)-4-phenylbut-3-enoate is O=C([O-])[CH+]/C=C/c1ccccc1.
What is the InChIKey of (E)-4-phenylbut-3-enoate?
The InChIKey is JVEMEPSGBPRQIH-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+.
What are the key properties of (E)-4-phenylbut-3-enoate?
(E)-4-phenylbut-3-enoate has a molecular weight of 160.17 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenylbut-3-enoate is sourced from PubChem (CID 176539438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).