[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate

C25H44O2 — CID 56935986

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
SMILESCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+
InChIKeyZSPZCKNQANJUIH-KSTRTYLUSA-N
MW376.63 g/mol
LogP8.09
Rot. Bonds16

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate (PubChem CID 56935986) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
PubChem CID56935986
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
SMILESCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+
InChIKeyZSPZCKNQANJUIH-KSTRTYLUSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.09
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 [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate with MolForge

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Related Compounds

3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
[(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
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347
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

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate (CID 56935986) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate is CCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate?
The InChIKey is ZSPZCKNQANJUIH-KSTRTYLUSA-N. The full InChI is InChI=1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate has a molecular weight of 376.63 g/mol, XLogP of 8.09, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate is sourced from PubChem (CID 56935986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).