[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate

C14H16O2 — CID 5367766

IUPAC[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+
InChIKeyKRNURAJANZKGQN-IBIBRXRCSA-N
MW216.28 g/mol
LogP3.21
Rot. Bonds4

About [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate

[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 5367766) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID5367766
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+
InChIKeyKRNURAJANZKGQN-IBIBRXRCSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
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)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate (CID 5367766) is [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is KRNURAJANZKGQN-IBIBRXRCSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+.
What are the key properties of [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate?
[(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5367766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).