[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate

C38H64O2 — CID 162890606

IUPAC[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,24,30,35-36H,7,10,13,16-23,25-29,31-32H2,1-6H3
InChIKeyVJUPRJREQSSSMD-UHFFFAOYSA-N
MW552.93 g/mol
LogP12.03
Rot. Bonds21

About [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate

[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate (PubChem CID 162890606) has the molecular formula C38H64O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
PubChem CID162890606
Molecular FormulaC38H64O2
Molecular Weight552.93 g/mol
Exact Mass552.49
IUPAC Name[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,24,30,35-36H,7,10,13,16-23,25-29,31-32H2,1-6H3
InChIKeyVJUPRJREQSSSMD-UHFFFAOYSA-N
XLogP12.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 512.03
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 [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate with MolForge

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Launch Full Analysis

Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate?
The IUPAC name of [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate (CID 162890606) is [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate?
The canonical SMILES for [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC1C(C)CCCC1(C)C.
What is the InChIKey of [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate?
The InChIKey is VJUPRJREQSSSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,24,30,35-36H,7,10,13,16-23,25-29,31-32H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate?
[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate has a molecular weight of 552.93 g/mol, XLogP of 12.03, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 162890606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).