[(E)-7-phenylhept-3-enyl] acetate

C15H20O2 — CID 102243528

IUPAC[(E)-7-phenylhept-3-enyl] acetate
SMILESCC(=O)OCC/C=C/CCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+
InChIKeyKBPKHWQASVQABJ-DUXPYHPUSA-N
MW232.32 g/mol
LogP3.52
Rot. Bonds7

About [(E)-7-phenylhept-3-enyl] acetate

[(E)-7-phenylhept-3-enyl] acetate (PubChem CID 102243528) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(E)-7-phenylhept-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-phenylhept-3-enyl] acetate
PubChem CID102243528
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name[(E)-7-phenylhept-3-enyl] acetate
SMILESCC(=O)OCC/C=C/CCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+
InChIKeyKBPKHWQASVQABJ-DUXPYHPUSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cinnamyl Acetate
CID 5282110
2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Isoamyl phenylacetate
CID 7600
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662

Frequently Asked Questions

What is the IUPAC name of [(E)-7-phenylhept-3-enyl] acetate?
The IUPAC name of [(E)-7-phenylhept-3-enyl] acetate (CID 102243528) is [(E)-7-phenylhept-3-enyl] acetate.
What is the SMILES notation for [(E)-7-phenylhept-3-enyl] acetate?
The canonical SMILES for [(E)-7-phenylhept-3-enyl] acetate is CC(=O)OCC/C=C/CCCc1ccccc1.
What is the InChIKey of [(E)-7-phenylhept-3-enyl] acetate?
The InChIKey is KBPKHWQASVQABJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+.
What are the key properties of [(E)-7-phenylhept-3-enyl] acetate?
[(E)-7-phenylhept-3-enyl] acetate has a molecular weight of 232.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-phenylhept-3-enyl] acetate is sourced from PubChem (CID 102243528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).