2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate

C15H22O2 — CID 102082346

IUPAC2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate
SMILESC=C(C)C#CC(C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C15H22O2/c1-12(2)8-7-10-15(6,17-14(5)16)11-9-13(3)4/h8H,3,7,10H2,1-2,4-6H3
InChIKeyIFQCZULOJPDHJR-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds4

About 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate

2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate (PubChem CID 102082346) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate.

Molecular Properties

Compound Name2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate
PubChem CID102082346
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate
SMILESC=C(C)C#CC(C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C15H22O2/c1-12(2)8-7-10-15(6,17-14(5)16)11-9-13(3)4/h8H,3,7,10H2,1-2,4-6H3
InChIKeyIFQCZULOJPDHJR-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
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 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate?
The IUPAC name of 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate (CID 102082346) is 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate.
What is the SMILES notation for 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate?
The canonical SMILES for 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate is C=C(C)C#CC(C)(CCC=C(C)C)OC(C)=O.
What is the InChIKey of 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate?
The InChIKey is IFQCZULOJPDHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)8-7-10-15(6,17-14(5)16)11-9-13(3)4/h8H,3,7,10H2,1-2,4-6H3.
What are the key properties of 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate?
2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate has a molecular weight of 234.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9-trimethyldeca-1,8-dien-3-yn-5-yl acetate is sourced from PubChem (CID 102082346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).