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

C19H32O2 — CID 5352771

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2/c1-6-9-19(20)21-15-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h10,12,14H,6-9,11,13,15H2,1-5H3/b17-12+,18-14+
InChIKeyGPNSLSVRBMEOCK-NXGXIAAHSA-N
MW292.46 g/mol
LogP5.75
Rot. Bonds10

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

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate (PubChem CID 5352771) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate
PubChem CID5352771
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2/c1-6-9-19(20)21-15-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h10,12,14H,6-9,11,13,15H2,1-5H3/b17-12+,18-14+
InChIKeyGPNSLSVRBMEOCK-NXGXIAAHSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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] butanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate (CID 5352771) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate is CCCC(=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] butanoate?
The InChIKey is GPNSLSVRBMEOCK-NXGXIAAHSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-9-19(20)21-15-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h10,12,14H,6-9,11,13,15H2,1-5H3/b17-12+,18-14+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanoate has a molecular weight of 292.46 g/mol, XLogP of 5.75, 10 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] butanoate is sourced from PubChem (CID 5352771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).