[(E)-7-phenylhept-2-en-4,6-diynyl] acetate

C15H12O2 — CID 23274467

IUPAC[(E)-7-phenylhept-2-en-4,6-diynyl] acetate
SMILESCC(=O)OC/C=C/C#CC#Cc1ccccc1
InChIInChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+
InChIKeyJEAKICNMCJBNSA-RUDMXATFSA-N
MW224.26 g/mol
LogP2.16
Rot. Bonds2

About [(E)-7-phenylhept-2-en-4,6-diynyl] acetate

[(E)-7-phenylhept-2-en-4,6-diynyl] acetate (PubChem CID 23274467) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(E)-7-phenylhept-2-en-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(E)-7-phenylhept-2-en-4,6-diynyl] acetate
PubChem CID23274467
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name[(E)-7-phenylhept-2-en-4,6-diynyl] acetate
SMILESCC(=O)OC/C=C/C#CC#Cc1ccccc1
InChIInChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+
InChIKeyJEAKICNMCJBNSA-RUDMXATFSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-phenylhept-2-en-4,6-diynyl] acetate?
The IUPAC name of [(E)-7-phenylhept-2-en-4,6-diynyl] acetate (CID 23274467) is [(E)-7-phenylhept-2-en-4,6-diynyl] acetate.
What is the SMILES notation for [(E)-7-phenylhept-2-en-4,6-diynyl] acetate?
The canonical SMILES for [(E)-7-phenylhept-2-en-4,6-diynyl] acetate is CC(=O)OC/C=C/C#CC#Cc1ccccc1.
What is the InChIKey of [(E)-7-phenylhept-2-en-4,6-diynyl] acetate?
The InChIKey is JEAKICNMCJBNSA-RUDMXATFSA-N. The full InChI is InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+.
What are the key properties of [(E)-7-phenylhept-2-en-4,6-diynyl] acetate?
[(E)-7-phenylhept-2-en-4,6-diynyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-phenylhept-2-en-4,6-diynyl] acetate is sourced from PubChem (CID 23274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).