2-phenylethyl (E)-2-methylbut-2-enoate

C13H16O2 — CID 5357002

IUPAC2-phenylethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
InChIKeyKVMWYGAYARXPOL-QDEBKDIKSA-N
MW204.27 g/mol
LogP2.74
Rot. Bonds4

About 2-phenylethyl (E)-2-methylbut-2-enoate

2-phenylethyl (E)-2-methylbut-2-enoate (PubChem CID 5357002) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-phenylethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-2-methylbut-2-enoate
PubChem CID5357002
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-phenylethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
InChIKeyKVMWYGAYARXPOL-QDEBKDIKSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylethyl (E)-2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-phenylethyl (E)-2-methylbut-2-enoate (CID 5357002) is 2-phenylethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-2-methylbut-2-enoate?
The InChIKey is KVMWYGAYARXPOL-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+.
What are the key properties of 2-phenylethyl (E)-2-methylbut-2-enoate?
2-phenylethyl (E)-2-methylbut-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5357002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).