[(E)-hexadec-1-enyl] hexadecanoate

C32H62O2 — CID 19010217

IUPAC[(E)-hexadec-1-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31H,3-28,30H2,1-2H3/b31-29+
InChIKeyGSZDGUDTQBJTQM-OWWNRXNESA-N
MW478.85 g/mol
LogP11.62
Rot. Bonds28

About [(E)-hexadec-1-enyl] hexadecanoate

[(E)-hexadec-1-enyl] hexadecanoate (PubChem CID 19010217) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is [(E)-hexadec-1-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E)-hexadec-1-enyl] hexadecanoate
PubChem CID19010217
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name[(E)-hexadec-1-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31H,3-28,30H2,1-2H3/b31-29+
InChIKeyGSZDGUDTQBJTQM-OWWNRXNESA-N
XLogP11.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 511.62
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 [(E)-hexadec-1-enyl] hexadecanoate?
The IUPAC name of [(E)-hexadec-1-enyl] hexadecanoate (CID 19010217) is [(E)-hexadec-1-enyl] hexadecanoate.
What is the SMILES notation for [(E)-hexadec-1-enyl] hexadecanoate?
The canonical SMILES for [(E)-hexadec-1-enyl] hexadecanoate is CCCCCCCCCCCCCC/C=C/OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-hexadec-1-enyl] hexadecanoate?
The InChIKey is GSZDGUDTQBJTQM-OWWNRXNESA-N. The full InChI is InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31H,3-28,30H2,1-2H3/b31-29+.
What are the key properties of [(E)-hexadec-1-enyl] hexadecanoate?
[(E)-hexadec-1-enyl] hexadecanoate has a molecular weight of 478.85 g/mol, XLogP of 11.62, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexadec-1-enyl] hexadecanoate is sourced from PubChem (CID 19010217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).