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

C17H26O2 — CID 6365959

IUPAC[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate
SMILESC#CC(C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12+
InChIKeyHZLKVCNGPBLZPF-NTCAYCPXSA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds7

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

[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate (PubChem CID 6365959) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate
PubChem CID6365959
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate
SMILESC#CC(C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12+
InChIKeyHZLKVCNGPBLZPF-NTCAYCPXSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate?
The IUPAC name of [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate (CID 6365959) is [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate.
What is the SMILES notation for [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate?
The canonical SMILES for [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate is C#CC(C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate?
The InChIKey is HZLKVCNGPBLZPF-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12+.
What are the key properties of [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate?
[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate is sourced from PubChem (CID 6365959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).