3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate

C24H40O2 — CID 91565199

IUPAC3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
SMILESCC(C)=CCCC(C)=CCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H40O2/c1-20(2)12-10-15-22(5)14-8-7-9-17-24(25)26-19-18-23(6)16-11-13-21(3)4/h12-14,18H,7-11,15-17,19H2,1-6H3
InChIKeyHIXFLPCTARWSAY-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.48
Rot. Bonds13

About 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate

3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate (PubChem CID 91565199) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
PubChem CID91565199
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
SMILESCC(C)=CCCC(C)=CCCCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H40O2/c1-20(2)12-10-15-22(5)14-8-7-9-17-24(25)26-19-18-23(6)16-11-13-21(3)4/h12-14,18H,7-11,15-17,19H2,1-6H3
InChIKeyHIXFLPCTARWSAY-UHFFFAOYSA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.48
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

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate (CID 91565199) is 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate is CC(C)=CCCC(C)=CCCCCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate?
The InChIKey is HIXFLPCTARWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-20(2)12-10-15-22(5)14-8-7-9-17-24(25)26-19-18-23(6)16-11-13-21(3)4/h12-14,18H,7-11,15-17,19H2,1-6H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate?
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate has a molecular weight of 360.58 g/mol, XLogP of 7.48, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate is sourced from PubChem (CID 91565199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).