octadec-9-enyl butanoate

C22H42O2 — CID 54521729

IUPACoctadec-9-enyl butanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3
InChIKeyYQHBNUFJOBHARW-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About octadec-9-enyl butanoate

octadec-9-enyl butanoate (PubChem CID 54521729) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is octadec-9-enyl butanoate.

Molecular Properties

Compound Nameoctadec-9-enyl butanoate
PubChem CID54521729
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameoctadec-9-enyl butanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3
InChIKeyYQHBNUFJOBHARW-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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-9-enyl butanoate?
The IUPAC name of octadec-9-enyl butanoate (CID 54521729) is octadec-9-enyl butanoate.
What is the SMILES notation for octadec-9-enyl butanoate?
The canonical SMILES for octadec-9-enyl butanoate is CCCCCCCCC=CCCCCCCCCOC(=O)CCC.
What is the InChIKey of octadec-9-enyl butanoate?
The InChIKey is YQHBNUFJOBHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h11-12H,3-10,13-21H2,1-2H3.
What are the key properties of octadec-9-enyl butanoate?
octadec-9-enyl butanoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl butanoate is sourced from PubChem (CID 54521729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).