[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

C36H70O2 — CID 14486557

IUPAC[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+
InChIKeyJDFCEOMVLWWUMP-WUZYOQQESA-N
MW534.95 g/mol
LogP12.40
Rot. Bonds28

About [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate (PubChem CID 14486557) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
PubChem CID14486557
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+
InChIKeyJDFCEOMVLWWUMP-WUZYOQQESA-N
XLogP12.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.40
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'}

Analyze [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate (CID 14486557) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate.
What is the SMILES notation for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The InChIKey is JDFCEOMVLWWUMP-WUZYOQQESA-N. The full InChI is InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+.
What are the key properties of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate has a molecular weight of 534.95 g/mol, XLogP of 12.40, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate is sourced from PubChem (CID 14486557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).