6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate

C22H36O4 — CID 91713544

IUPAC6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
SMILESC=C(C)C#CC(OC(=O)CCCCC(=O)OCCCCC)C(C)CCC
InChIInChI=1S/C22H36O4/c1-6-8-11-17-25-21(23)13-9-10-14-22(24)26-20(16-15-18(3)4)19(5)12-7-2/h19-20H,3,6-14,17H2,1-2,4-5H3
InChIKeyJOESREFGQMOUFF-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.21
Rot. Bonds13

About 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate

6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate (PubChem CID 91713544) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate.

Molecular Properties

Compound Name6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
PubChem CID91713544
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
SMILESC=C(C)C#CC(OC(=O)CCCCC(=O)OCCCCC)C(C)CCC
InChIInChI=1S/C22H36O4/c1-6-8-11-17-25-21(23)13-9-10-14-22(24)26-20(16-15-18(3)4)19(5)12-7-2/h19-20H,3,6-14,17H2,1-2,4-5H3
InChIKeyJOESREFGQMOUFF-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate with MolForge

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Related Compounds

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-methylpropyl) pentanedioate
CID 91706190
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-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91741690
6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
CID 91704794
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-hexanoyloxyhexyl hexanoate
CID 102240365
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate?
The IUPAC name of 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate (CID 91713544) is 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate.
What is the SMILES notation for 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate?
The canonical SMILES for 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate is C=C(C)C#CC(OC(=O)CCCCC(=O)OCCCCC)C(C)CCC.
What is the InChIKey of 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate?
The InChIKey is JOESREFGQMOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-6-8-11-17-25-21(23)13-9-10-14-22(24)26-20(16-15-18(3)4)19(5)12-7-2/h19-20H,3,6-14,17H2,1-2,4-5H3.
What are the key properties of 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate?
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate is sourced from PubChem (CID 91713544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).