3-phenylpropyl (E)-3-phenylprop-2-enoate

C18H18O2 — CID 5320530

IUPAC3-phenylpropyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+
InChIKeyLYRAHIUDQRJGGZ-BUHFOSPRSA-N
MW266.34 g/mol
LogP3.88
Rot. Bonds6

About 3-phenylpropyl (E)-3-phenylprop-2-enoate

3-phenylpropyl (E)-3-phenylprop-2-enoate (PubChem CID 5320530) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-phenylpropyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-phenylpropyl (E)-3-phenylprop-2-enoate
PubChem CID5320530
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3-phenylpropyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+
InChIKeyLYRAHIUDQRJGGZ-BUHFOSPRSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-phenylpropyl (E)-3-phenylprop-2-enoate (CID 5320530) is 3-phenylpropyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-phenylpropyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-phenylpropyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (E)-3-phenylprop-2-enoate?
The InChIKey is LYRAHIUDQRJGGZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+.
What are the key properties of 3-phenylpropyl (E)-3-phenylprop-2-enoate?
3-phenylpropyl (E)-3-phenylprop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5320530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).