[(E)-11-oxoundec-9-enyl] benzoate

C18H24O3 — CID 11108985

IUPAC[(E)-11-oxoundec-9-enyl] benzoate
SMILESO=C/C=C/CCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c19-15-11-6-4-2-1-3-5-7-12-16-21-18(20)17-13-9-8-10-14-17/h6,8-11,13-15H,1-5,7,12,16H2/b11-6+
InChIKeyXKNLYMWTRFKHIS-IZZDOVSWSA-N
MW288.39 g/mol
LogP4.33
Rot. Bonds11

About [(E)-11-oxoundec-9-enyl] benzoate

[(E)-11-oxoundec-9-enyl] benzoate (PubChem CID 11108985) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(E)-11-oxoundec-9-enyl] benzoate.

Molecular Properties

Compound Name[(E)-11-oxoundec-9-enyl] benzoate
PubChem CID11108985
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(E)-11-oxoundec-9-enyl] benzoate
SMILESO=C/C=C/CCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c19-15-11-6-4-2-1-3-5-7-12-16-21-18(20)17-13-9-8-10-14-17/h6,8-11,13-15H,1-5,7,12,16H2/b11-6+
InChIKeyXKNLYMWTRFKHIS-IZZDOVSWSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-oxohex-4-enyl] benzoate
CID 102059213
20-oxoicos-10-enyl benzoate
CID 168984683
5-oxopentyl benzoate
CID 569875
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
12-chlorododecyl benzoate
CID 89400525
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
hex-5-enyl benzoate
CID 22088320
hexyl benzoate
CID 23235
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081

Frequently Asked Questions

What is the IUPAC name of [(E)-11-oxoundec-9-enyl] benzoate?
The IUPAC name of [(E)-11-oxoundec-9-enyl] benzoate (CID 11108985) is [(E)-11-oxoundec-9-enyl] benzoate.
What is the SMILES notation for [(E)-11-oxoundec-9-enyl] benzoate?
The canonical SMILES for [(E)-11-oxoundec-9-enyl] benzoate is O=C/C=C/CCCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-11-oxoundec-9-enyl] benzoate?
The InChIKey is XKNLYMWTRFKHIS-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H24O3/c19-15-11-6-4-2-1-3-5-7-12-16-21-18(20)17-13-9-8-10-14-17/h6,8-11,13-15H,1-5,7,12,16H2/b11-6+.
What are the key properties of [(E)-11-oxoundec-9-enyl] benzoate?
[(E)-11-oxoundec-9-enyl] benzoate has a molecular weight of 288.39 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11-oxoundec-9-enyl] benzoate is sourced from PubChem (CID 11108985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).