[(Z)-7-oxo-7-phenylhept-5-enyl] acetate

C15H18O3 — CID 101049476

IUPAC[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C\C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-13(16)18-12-8-3-2-7-11-15(17)14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12H2,1H3/b11-7-
InChIKeyVYIWQBALUMMLGW-XFFZJAGNSA-N
MW246.31 g/mol
LogP3.16
Rot. Bonds7

About [(Z)-7-oxo-7-phenylhept-5-enyl] acetate

[(Z)-7-oxo-7-phenylhept-5-enyl] acetate (PubChem CID 101049476) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(Z)-7-oxo-7-phenylhept-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
PubChem CID101049476
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C\C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-13(16)18-12-8-3-2-7-11-15(17)14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12H2,1H3/b11-7-
InChIKeyVYIWQBALUMMLGW-XFFZJAGNSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate
CID 15853368
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833
CID 134837634
CID 134837634
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313
1-phenyldeca-2,7,9-trien-1-one
CID 71347729
benzoic acid;butyl acetate
CID 67420594
[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
CID 132509897
(Z)-1-phenylpent-2-en-1-one
CID 91998885

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-oxo-7-phenylhept-5-enyl] acetate?
The IUPAC name of [(Z)-7-oxo-7-phenylhept-5-enyl] acetate (CID 101049476) is [(Z)-7-oxo-7-phenylhept-5-enyl] acetate.
What is the SMILES notation for [(Z)-7-oxo-7-phenylhept-5-enyl] acetate?
The canonical SMILES for [(Z)-7-oxo-7-phenylhept-5-enyl] acetate is CC(=O)OCCCC/C=C\C(=O)c1ccccc1.
What is the InChIKey of [(Z)-7-oxo-7-phenylhept-5-enyl] acetate?
The InChIKey is VYIWQBALUMMLGW-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H18O3/c1-13(16)18-12-8-3-2-7-11-15(17)14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12H2,1H3/b11-7-.
What are the key properties of [(Z)-7-oxo-7-phenylhept-5-enyl] acetate?
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate has a molecular weight of 246.31 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-oxo-7-phenylhept-5-enyl] acetate is sourced from PubChem (CID 101049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).