[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate

C38H70O2 — CID 20833825

IUPAC[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32+
InChIKeyAZVBWBSWMFXNTB-KCHHVMBCSA-N
MW558.98 g/mol
LogP12.73
Rot. Bonds28

About [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 20833825) has the molecular formula C38H70O2 and a molecular weight of 558.98 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID20833825
Molecular FormulaC38H70O2
Molecular Weight558.98 g/mol
Exact Mass558.54
IUPAC Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32+
InChIKeyAZVBWBSWMFXNTB-KCHHVMBCSA-N
XLogP12.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 512.73
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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Related Compounds

3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 172562042
[(2Z,7S,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl] (Z)-octadec-9-enoate
CID 163093764
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
[(E)-3,7,9,10-tetramethylundec-2-enyl] hexadecanoate
CID 134827986
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949

Frequently Asked Questions

What is the IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 20833825) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=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] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is AZVBWBSWMFXNTB-KCHHVMBCSA-N. The full InChI is InChI=1S/C38H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h11-12,14-15,32,34-36H,7-10,13,16-31,33H2,1-6H3/b12-11-,15-14-,37-32+.
What are the key properties of [(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 558.98 g/mol, XLogP of 12.73, 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] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 20833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).