2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate

C48H92O2 — CID 172562042

IUPAC2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H92O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-48(49)50-41-47(8)39-29-38-46(7)37-28-35-44(5)32-25-24-31-43(4)34-27-36-45(6)33-26-30-42(2)3/h13-14,16-17,42-47H,9-12,15,18-41H2,1-8H3/b14-13-,17-16-
InChIKeyZPZXOCVONAWESW-AUGURXLVSA-N
MW701.26 g/mol
LogP16.42
Rot. Bonds37

About 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate

2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 172562042) has the molecular formula C48H92O2 and a molecular weight of 701.26 g/mol. Its IUPAC name is 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID172562042
Molecular FormulaC48H92O2
Molecular Weight701.26 g/mol
Exact Mass700.71
IUPAC Name2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H92O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-48(49)50-41-47(8)39-29-38-46(7)37-28-35-44(5)32-25-24-31-43(4)34-27-36-45(6)33-26-30-42(2)3/h13-14,16-17,42-47H,9-12,15,18-41H2,1-8H3/b14-13-,17-16-
InChIKeyZPZXOCVONAWESW-AUGURXLVSA-N
XLogP16.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.26
LogP ≤ 516.42
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 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
15-methylhexadecyl icos-13-enoate
CID 166098140

Frequently Asked Questions

What is the IUPAC name of 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate (CID 172562042) is 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZPZXOCVONAWESW-AUGURXLVSA-N. The full InChI is InChI=1S/C48H92O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-48(49)50-41-47(8)39-29-38-46(7)37-28-35-44(5)32-25-24-31-43(4)34-27-36-45(6)33-26-30-42(2)3/h13-14,16-17,42-47H,9-12,15,18-41H2,1-8H3/b14-13-,17-16-.
What are the key properties of 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate?
2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 701.26 g/mol, XLogP of 16.42, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 172562042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).