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

C18H30O2 — CID 6431104

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKeyXFACLYNWBJYMCK-IUBLYSDUSA-N
MW278.44 g/mol
LogP5.36
Rot. Bonds9

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

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate (PubChem CID 6431104) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate
PubChem CID6431104
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate
SMILESCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKeyXFACLYNWBJYMCK-IUBLYSDUSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.36
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] propanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate (CID 6431104) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate is CCC(=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] propanoate?
The InChIKey is XFACLYNWBJYMCK-IUBLYSDUSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate has a molecular weight of 278.44 g/mol, XLogP of 5.36, 9 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] propanoate is sourced from PubChem (CID 6431104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).