[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate

C13H18O2 — CID 102168244

IUPAC[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate
SMILESC#CC(C)(CC/C=C/C=C/C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-5-7-8-9-10-11-13(4,6-2)15-12(3)14/h2,5,7-9H,10-11H2,1,3-4H3/b7-5+,9-8+
InChIKeySKSYJOCXNOGNRD-ZIRGRKGMSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds5

About [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate

[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate (PubChem CID 102168244) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate
PubChem CID102168244
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate
SMILESC#CC(C)(CC/C=C/C=C/C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-5-7-8-9-10-11-13(4,6-2)15-12(3)14/h2,5,7-9H,10-11H2,1,3-4H3/b7-5+,9-8+
InChIKeySKSYJOCXNOGNRD-ZIRGRKGMSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate?
The IUPAC name of [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate (CID 102168244) is [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate.
What is the SMILES notation for [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate?
The canonical SMILES for [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate is C#CC(C)(CC/C=C/C=C/C)OC(C)=O.
What is the InChIKey of [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate?
The InChIKey is SKSYJOCXNOGNRD-ZIRGRKGMSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-7-8-9-10-11-13(4,6-2)15-12(3)14/h2,5,7-9H,10-11H2,1,3-4H3/b7-5+,9-8+.
What are the key properties of [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate?
[(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E)-3-methyldeca-6,8-dien-1-yn-3-yl] acetate is sourced from PubChem (CID 102168244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).