2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate

C14H20O2 — CID 166437068

IUPAC2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate
SMILESC=CCCCC(C)(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-6-7-8-10-14(5,16-13(4)15)11-9-12(2)3/h6H,1-2,7-8,10H2,3-5H3
InChIKeyGLBYONXEVAABPX-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds5

About 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate

2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate (PubChem CID 166437068) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate.

Molecular Properties

Compound Name2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate
PubChem CID166437068
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate
SMILESC=CCCCC(C)(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-6-7-8-10-14(5,16-13(4)15)11-9-12(2)3/h6H,1-2,7-8,10H2,3-5H3
InChIKeyGLBYONXEVAABPX-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate?
The IUPAC name of 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate (CID 166437068) is 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate.
What is the SMILES notation for 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate?
The canonical SMILES for 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate is C=CCCCC(C)(C#CC(=C)C)OC(C)=O.
What is the InChIKey of 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate?
The InChIKey is GLBYONXEVAABPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-6-7-8-10-14(5,16-13(4)15)11-9-12(2)3/h6H,1-2,7-8,10H2,3-5H3.
What are the key properties of 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate?
2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate has a molecular weight of 220.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyldeca-1,9-dien-3-yn-5-yl acetate is sourced from PubChem (CID 166437068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).