4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C18H25F3O4 — CID 91732381

IUPAC4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=C(C)C#CC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)CCC
InChIInChI=1S/C18H25F3O4/c1-6-7-13(4)15(9-8-12(2)3)25-17(23)11-10-16(22)24-14(5)18(19,20)21/h13-15H,2,6-7,10-11H2,1,3-5H3
InChIKeySBKKZCMYUZLGFC-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.19
Rot. Bonds8

About 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732381) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732381
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=C(C)C#CC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)CCC
InChIInChI=1S/C18H25F3O4/c1-6-7-13(4)15(9-8-12(2)3)25-17(23)11-10-16(22)24-14(5)18(19,20)21/h13-15H,2,6-7,10-11H2,1,3-5H3
InChIKeySBKKZCMYUZLGFC-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

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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-acetyloxyacetate
CID 531013
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
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 2,2,2-trichloroacetate
CID 531065
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
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
2,6-dimethylnon-1-en-3-yn-5-yloxy(tripropyl)silane
CID 531309

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732381) is 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is C=C(C)C#CC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)CCC.
What is the InChIKey of 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is SBKKZCMYUZLGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-6-7-13(4)15(9-8-12(2)3)25-17(23)11-10-16(22)24-14(5)18(19,20)21/h13-15H,2,6-7,10-11H2,1,3-5H3.
What are the key properties of 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 362.39 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).