[(E)-3-phenylprop-2-enyl] hexanoate

C15H20O2 — CID 5356261

IUPAC[(E)-3-phenylprop-2-enyl] hexanoate
SMILESCCCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-11H,2-3,5,12-13H2,1H3/b11-8+
InChIKeyBHXVENZBMFLCKE-DHZHZOJOSA-N
MW232.32 g/mol
LogP3.82
Rot. Bonds7

About [(E)-3-phenylprop-2-enyl] hexanoate

[(E)-3-phenylprop-2-enyl] hexanoate (PubChem CID 5356261) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] hexanoate
PubChem CID5356261
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[(E)-3-phenylprop-2-enyl] hexanoate
SMILESCCCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-11H,2-3,5,12-13H2,1H3/b11-8+
InChIKeyBHXVENZBMFLCKE-DHZHZOJOSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] hexanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] hexanoate (CID 5356261) is [(E)-3-phenylprop-2-enyl] hexanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] hexanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] hexanoate is CCCCCC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] hexanoate?
The InChIKey is BHXVENZBMFLCKE-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-11H,2-3,5,12-13H2,1H3/b11-8+.
What are the key properties of [(E)-3-phenylprop-2-enyl] hexanoate?
[(E)-3-phenylprop-2-enyl] hexanoate has a molecular weight of 232.32 g/mol, XLogP of 3.82, 7 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] hexanoate is sourced from PubChem (CID 5356261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).