[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate

C17H28O2 — CID 25021983

IUPAC[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m1/s1
InChIKeyPRNJXUQTUSFYLV-OKACTXMXSA-N
MW264.41 g/mol
LogP4.97
Rot. Bonds8

About [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate

[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate (PubChem CID 25021983) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
PubChem CID25021983
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m1/s1
InChIKeyPRNJXUQTUSFYLV-OKACTXMXSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.97
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 [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate?
The IUPAC name of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate (CID 25021983) is [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate.
What is the SMILES notation for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate?
The canonical SMILES for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate is C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate?
The InChIKey is PRNJXUQTUSFYLV-OKACTXMXSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m1/s1.
What are the key properties of [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate?
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate is sourced from PubChem (CID 25021983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).