[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C25H40O2 — CID 5275513

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O2/c1-20(2)11-8-13-22(5)15-10-16-24(7)19-25(26)27-18-17-23(6)14-9-12-21(3)4/h11-12,15,17,19H,8-10,13-14,16,18H2,1-7H3/b22-15+,23-17+,24-19+
InChIKeyHAUAFWLDEOQOCI-HQEXXCOVSA-N
MW372.59 g/mol
LogP7.64
Rot. Bonds12

About [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 5275513) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID5275513
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O2/c1-20(2)11-8-13-22(5)15-10-16-24(7)19-25(26)27-18-17-23(6)14-9-12-21(3)4/h11-12,15,17,19H,8-10,13-14,16,18H2,1-7H3/b22-15+,23-17+,24-19+
InChIKeyHAUAFWLDEOQOCI-HQEXXCOVSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 5275513) is [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is HAUAFWLDEOQOCI-HQEXXCOVSA-N. The full InChI is InChI=1S/C25H40O2/c1-20(2)11-8-13-22(5)15-10-16-24(7)19-25(26)27-18-17-23(6)14-9-12-21(3)4/h11-12,15,17,19H,8-10,13-14,16,18H2,1-7H3/b22-15+,23-17+,24-19+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 372.59 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5275513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).