2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate

C13H17Cl3O2 — CID 531065

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate
SMILESC=C(C)C#CC(OC(=O)C(Cl)(Cl)Cl)C(C)CCC
InChIInChI=1S/C13H17Cl3O2/c1-5-6-10(4)11(8-7-9(2)3)18-12(17)13(14,15)16/h10-11H,2,5-6H2,1,3-4H3
InChIKeyQUQXVSNIXBWVAX-UHFFFAOYSA-N
MW311.64 g/mol
LogP4.28
Rot. Bonds4

About 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate

2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate (PubChem CID 531065) has the molecular formula C13H17Cl3O2 and a molecular weight of 311.64 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate
PubChem CID531065
Molecular FormulaC13H17Cl3O2
Molecular Weight311.64 g/mol
Exact Mass310.03
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate
SMILESC=C(C)C#CC(OC(=O)C(Cl)(Cl)Cl)C(C)CCC
InChIInChI=1S/C13H17Cl3O2/c1-5-6-10(4)11(8-7-9(2)3)18-12(17)13(14,15)16/h10-11H,2,5-6H2,1,3-4H3
InChIKeyQUQXVSNIXBWVAX-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
CID 531013
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
CID 531064
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
2,6-dimethylnon-1-en-3-yn-5-yloxy(tripropyl)silane
CID 531309
2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
CID 530951
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91741690

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate (CID 531065) is 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate is C=C(C)C#CC(OC(=O)C(Cl)(Cl)Cl)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate?
The InChIKey is QUQXVSNIXBWVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O2/c1-5-6-10(4)11(8-7-9(2)3)18-12(17)13(14,15)16/h10-11H,2,5-6H2,1,3-4H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate?
2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate has a molecular weight of 311.64 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 531065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).