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

C21H36O2 — CID 5352772

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+
InChIKeyRLRVQTPROCYANT-ZMLAXJCCSA-N
MW320.52 g/mol
LogP6.53
Rot. Bonds12

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

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate (PubChem CID 5352772) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate
PubChem CID5352772
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate
SMILESCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+
InChIKeyRLRVQTPROCYANT-ZMLAXJCCSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.53
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate (CID 5352772) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is RLRVQTPROCYANT-ZMLAXJCCSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate has a molecular weight of 320.52 g/mol, XLogP of 6.53, 12 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] hexanoate is sourced from PubChem (CID 5352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).