3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate

C27H44O2 — CID 3459

IUPAC3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3
InChIKeyZPACYDRSPFRDHO-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.42
Rot. Bonds14

About 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate

3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 3459) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID3459
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3
InChIKeyZPACYDRSPFRDHO-UHFFFAOYSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate with MolForge

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Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 3459) is 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate is CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is ZPACYDRSPFRDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate?
3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 400.65 g/mol, XLogP of 8.42, 14 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 5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 3459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).