bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate

C26H42O4 — CID 102530693

IUPACbis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCCCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C26H42O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,17-18H,7-10,13-16,19-20H2,1-6H3/b23-17-,24-18-
InChIKeyAIGDAVPUHJZLAZ-BOYKQRMESA-N
MW418.62 g/mol
LogP7.02
Rot. Bonds15

About bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate (PubChem CID 102530693) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate.

Molecular Properties

Compound Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
PubChem CID102530693
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCCCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C26H42O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,17-18H,7-10,13-16,19-20H2,1-6H3/b23-17-,24-18-
InChIKeyAIGDAVPUHJZLAZ-BOYKQRMESA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
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)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(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
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258

Frequently Asked Questions

What is the IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate?
The IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate (CID 102530693) is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate.
What is the SMILES notation for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate?
The canonical SMILES for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate is CC(C)=CCC/C(C)=C\COC(=O)CCCCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate?
The InChIKey is AIGDAVPUHJZLAZ-BOYKQRMESA-N. The full InChI is InChI=1S/C26H42O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,17-18H,7-10,13-16,19-20H2,1-6H3/b23-17-,24-18-.
What are the key properties of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate?
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate has a molecular weight of 418.62 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate is sourced from PubChem (CID 102530693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).