5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate

C20H32O4 — CID 91706190

IUPAC5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCC(C)C)C(C)CCC
InChIInChI=1S/C20H32O4/c1-7-9-17(6)18(13-12-15(2)3)24-20(22)11-8-10-19(21)23-14-16(4)5/h16-18H,2,7-11,14H2,1,3-6H3
InChIKeyJYJVOFSLLWWLHJ-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds10

About 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate

5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate (PubChem CID 91706190) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
PubChem CID91706190
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCC(C)C)C(C)CCC
InChIInChI=1S/C20H32O4/c1-7-9-17(6)18(13-12-15(2)3)24-20(22)11-8-10-19(21)23-14-16(4)5/h16-18H,2,7-11,14H2,1,3-6H3
InChIKeyJYJVOFSLLWWLHJ-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
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

6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
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-yl 2,2-dimethylpropanoate
CID 531140
bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
CID 91700392
6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
CID 91713849
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
CID 91729116

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate (CID 91706190) is 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate is C=C(C)C#CC(OC(=O)CCCC(=O)OCC(C)C)C(C)CCC.
What is the InChIKey of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is JYJVOFSLLWWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-9-17(6)18(13-12-15(2)3)24-20(22)11-8-10-19(21)23-14-16(4)5/h16-18H,2,7-11,14H2,1,3-6H3.
What are the key properties of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate?
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91706190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).