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

C15H22O4 — CID 531013

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
SMILESC=C(C)C#CC(OC(=O)COC(C)=O)C(C)CCC
InChIInChI=1S/C15H22O4/c1-6-7-12(4)14(9-8-11(2)3)19-15(17)10-18-13(5)16/h12,14H,2,6-7,10H2,1,3-5H3
InChIKeyPEFAJKNLWUCYSW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds6

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

2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate (PubChem CID 531013) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
PubChem CID531013
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate
SMILESC=C(C)C#CC(OC(=O)COC(C)=O)C(C)CCC
InChIInChI=1S/C15H22O4/c1-6-7-12(4)14(9-8-11(2)3)19-15(17)10-18-13(5)16/h12,14H,2,6-7,10H2,1,3-5H3
InChIKeyPEFAJKNLWUCYSW-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 91706190
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
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-yl 2,2,2-trichloroacetate
CID 531065
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
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
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
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate (CID 531013) is 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate is C=C(C)C#CC(OC(=O)COC(C)=O)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate?
The InChIKey is PEFAJKNLWUCYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-12(4)14(9-8-11(2)3)19-15(17)10-18-13(5)16/h12,14H,2,6-7,10H2,1,3-5H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate?
2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2-acetyloxyacetate is sourced from PubChem (CID 531013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).