4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate

C21H30F6O4 — CID 91739709

IUPAC4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-30-17(28)13-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h19H,2-10,13-16H2,1H3
InChIKeyBYGXEVXWLBIJSL-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.92
Rot. Bonds15

About 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate

4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate (PubChem CID 91739709) has the molecular formula C21H30F6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
PubChem CID91739709
Molecular FormulaC21H30F6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Name4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-30-17(28)13-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h19H,2-10,13-16H2,1H3
InChIKeyBYGXEVXWLBIJSL-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.92
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'}

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Related Compounds

4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
hept-2-ynyl hexanoate
CID 175496353
hex-2-ynyl octanoate
CID 175943917
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
CID 91739722
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
CID 91710213
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91741855
oct-2-ynyl 3-oxobutanoate
CID 10330750
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate?
The IUPAC name of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate (CID 91739709) is 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate is CCCCCCCCCCC#CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate?
The InChIKey is BYGXEVXWLBIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-30-17(28)13-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h19H,2-10,13-16H2,1H3.
What are the key properties of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate?
4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate has a molecular weight of 460.46 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91739709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).