octadec-1-enyl octadecanoate

C36H70O2 — CID 54418736

IUPACoctadec-1-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3
InChIKeyVZHBNVWZCRLMAZ-UHFFFAOYSA-N
MW534.95 g/mol
LogP13.18
Rot. Bonds32

About octadec-1-enyl octadecanoate

octadec-1-enyl octadecanoate (PubChem CID 54418736) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is octadec-1-enyl octadecanoate.

Molecular Properties

Compound Nameoctadec-1-enyl octadecanoate
PubChem CID54418736
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Nameoctadec-1-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3
InChIKeyVZHBNVWZCRLMAZ-UHFFFAOYSA-N
XLogP13.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadec-1-enyl octadecanoate?
The IUPAC name of octadec-1-enyl octadecanoate (CID 54418736) is octadec-1-enyl octadecanoate.
What is the SMILES notation for octadec-1-enyl octadecanoate?
The canonical SMILES for octadec-1-enyl octadecanoate is CCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadec-1-enyl octadecanoate?
The InChIKey is VZHBNVWZCRLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3.
What are the key properties of octadec-1-enyl octadecanoate?
octadec-1-enyl octadecanoate has a molecular weight of 534.95 g/mol, XLogP of 13.18, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-enyl octadecanoate is sourced from PubChem (CID 54418736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).