[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate

C23H40O2 — CID 59612659

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CCCC(C)(C)C
InChIInChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)16-18-25-22(24)15-10-17-23(5,6)7/h11,13,16H,8-10,12,14-15,17-18H2,1-7H3/b20-13+,21-16+
InChIKeyJQSLXCXCKCHVJY-QUIOSVDYSA-N
MW348.57 g/mol
LogP7.17
Rot. Bonds11

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate (PubChem CID 59612659) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
PubChem CID59612659
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CCCC(C)(C)C
InChIInChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)16-18-25-22(24)15-10-17-23(5,6)7/h11,13,16H,8-10,12,14-15,17-18H2,1-7H3/b20-13+,21-16+
InChIKeyJQSLXCXCKCHVJY-QUIOSVDYSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate with MolForge

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Related Compounds

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
[(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
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
[(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
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate (CID 59612659) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CCCC(C)(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate?
The InChIKey is JQSLXCXCKCHVJY-QUIOSVDYSA-N. The full InChI is InChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)16-18-25-22(24)15-10-17-23(5,6)7/h11,13,16H,8-10,12,14-15,17-18H2,1-7H3/b20-13+,21-16+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate has a molecular weight of 348.57 g/mol, XLogP of 7.17, 11 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] 5,5-dimethylhexanoate is sourced from PubChem (CID 59612659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).