[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate

C18H22O3 — CID 15853368

IUPAC[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate
SMILESC=C(/C=C/CCCOC(C)=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-15(9-5-4-8-14-21-16(2)19)12-13-18(20)17-10-6-3-7-11-17/h3,5-7,9-11H,1,4,8,12-14H2,2H3/b9-5+
InChIKeyZXLIXDADVVUCEP-WEVVVXLNSA-N
MW286.37 g/mol
LogP4.11
Rot. Bonds9

About [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate

[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate (PubChem CID 15853368) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate
PubChem CID15853368
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate
SMILESC=C(/C=C/CCCOC(C)=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-15(9-5-4-8-14-21-16(2)19)12-13-18(20)17-10-6-3-7-11-17/h3,5-7,9-11H,1,4,8,12-14H2,2H3/b9-5+
InChIKeyZXLIXDADVVUCEP-WEVVVXLNSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
[(E)-5-methylidene-7-phenylhept-6-enyl] acetate
CID 102460248
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
benzoic acid;butyl acetate
CID 67420594
[(3E)-4-phenylhexa-3,5-dienyl] acetate
CID 102287697
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
[(Z)-2-methylidene-6-propanoyloxyhex-3-enyl] benzoate
CID 135032652

Frequently Asked Questions

What is the IUPAC name of [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate?
The IUPAC name of [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate (CID 15853368) is [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate.
What is the SMILES notation for [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate?
The canonical SMILES for [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate is C=C(/C=C/CCCOC(C)=O)CCC(=O)c1ccccc1.
What is the InChIKey of [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate?
The InChIKey is ZXLIXDADVVUCEP-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22O3/c1-15(9-5-4-8-14-21-16(2)19)12-13-18(20)17-10-6-3-7-11-17/h3,5-7,9-11H,1,4,8,12-14H2,2H3/b9-5+.
What are the key properties of [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate?
[(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate has a molecular weight of 286.37 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-methylidene-9-oxo-9-phenylnon-4-enyl] acetate is sourced from PubChem (CID 15853368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).