octadec-17-enyl acetate

C20H38O2 — CID 536929

IUPACoctadec-17-enyl acetate
SMILESC=CCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3H,1,4-19H2,2H3
InChIKeyADDQXUZECUAIGS-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds17

About octadec-17-enyl acetate

octadec-17-enyl acetate (PubChem CID 536929) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is octadec-17-enyl acetate.

Molecular Properties

Compound Nameoctadec-17-enyl acetate
PubChem CID536929
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameoctadec-17-enyl acetate
SMILESC=CCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3H,1,4-19H2,2H3
InChIKeyADDQXUZECUAIGS-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadec-17-enyl acetate?
The IUPAC name of octadec-17-enyl acetate (CID 536929) is octadec-17-enyl acetate.
What is the SMILES notation for octadec-17-enyl acetate?
The canonical SMILES for octadec-17-enyl acetate is C=CCCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of octadec-17-enyl acetate?
The InChIKey is ADDQXUZECUAIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3H,1,4-19H2,2H3.
What are the key properties of octadec-17-enyl acetate?
octadec-17-enyl acetate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-17-enyl acetate is sourced from PubChem (CID 536929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).