[(Z)-1-oxooctadec-9-en-2-yl] benzoate

C25H38O3 — CID 89296568

IUPAC[(Z)-1-oxooctadec-9-en-2-yl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(22-26)28-25(27)23-19-16-15-17-20-23/h9-10,15-17,19-20,22,24H,2-8,11-14,18,21H2,1H3/b10-9-
InChIKeyKHTUNQAHEAOFGV-KTKRTIGZSA-N
MW386.58 g/mol
LogP7.06
Rot. Bonds17

About [(Z)-1-oxooctadec-9-en-2-yl] benzoate

[(Z)-1-oxooctadec-9-en-2-yl] benzoate (PubChem CID 89296568) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [(Z)-1-oxooctadec-9-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z)-1-oxooctadec-9-en-2-yl] benzoate
PubChem CID89296568
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[(Z)-1-oxooctadec-9-en-2-yl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(22-26)28-25(27)23-19-16-15-17-20-23/h9-10,15-17,19-20,22,24H,2-8,11-14,18,21H2,1H3/b10-9-
InChIKeyKHTUNQAHEAOFGV-KTKRTIGZSA-N
XLogP7.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.06
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
1-hydroxydecyl benzoate
CID 54112556
decan-4-yl benzoate
CID 13141769
[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
CID 172574876
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
2-phenoxyundecanal
CID 57130450

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-oxooctadec-9-en-2-yl] benzoate?
The IUPAC name of [(Z)-1-oxooctadec-9-en-2-yl] benzoate (CID 89296568) is [(Z)-1-oxooctadec-9-en-2-yl] benzoate.
What is the SMILES notation for [(Z)-1-oxooctadec-9-en-2-yl] benzoate?
The canonical SMILES for [(Z)-1-oxooctadec-9-en-2-yl] benzoate is CCCCCCCC/C=C\CCCCCCC(C=O)OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-oxooctadec-9-en-2-yl] benzoate?
The InChIKey is KHTUNQAHEAOFGV-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(22-26)28-25(27)23-19-16-15-17-20-23/h9-10,15-17,19-20,22,24H,2-8,11-14,18,21H2,1H3/b10-9-.
What are the key properties of [(Z)-1-oxooctadec-9-en-2-yl] benzoate?
[(Z)-1-oxooctadec-9-en-2-yl] benzoate has a molecular weight of 386.58 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-oxooctadec-9-en-2-yl] benzoate is sourced from PubChem (CID 89296568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).