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

C16H22O2 — CID 5352490

IUPAC[(E)-3-phenylprop-2-enyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-13-16(17)18-14-9-12-15-10-6-5-7-11-15/h5-7,9-12H,2-4,8,13-14H2,1H3/b12-9+
InChIKeyHVSYFKKRNSYXHZ-FMIVXFBMSA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds8

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

[(E)-3-phenylprop-2-enyl] heptanoate (PubChem CID 5352490) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] heptanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] heptanoate
PubChem CID5352490
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name[(E)-3-phenylprop-2-enyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-13-16(17)18-14-9-12-15-10-6-5-7-11-15/h5-7,9-12H,2-4,8,13-14H2,1H3/b12-9+
InChIKeyHVSYFKKRNSYXHZ-FMIVXFBMSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
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] heptanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] heptanoate (CID 5352490) is [(E)-3-phenylprop-2-enyl] heptanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] heptanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] heptanoate is CCCCCCC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] heptanoate?
The InChIKey is HVSYFKKRNSYXHZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-8-13-16(17)18-14-9-12-15-10-6-5-7-11-15/h5-7,9-12H,2-4,8,13-14H2,1H3/b12-9+.
What are the key properties of [(E)-3-phenylprop-2-enyl] heptanoate?
[(E)-3-phenylprop-2-enyl] heptanoate has a molecular weight of 246.35 g/mol, XLogP of 4.21, 8 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] heptanoate is sourced from PubChem (CID 5352490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).