1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate

C13H18F6O4 — CID 91739722

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(2)8(3)23-10(21)5-4-9(20)22-6-12(15,16)11(14)13(17,18)19/h7-8,11H,4-6H2,1-3H3
InChIKeyYGNMDEASYJKIKU-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.43
Rot. Bonds8

About 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate

1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91739722) has the molecular formula C13H18F6O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91739722
Molecular FormulaC13H18F6O4
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(2)8(3)23-10(21)5-4-9(20)22-6-12(15,16)11(14)13(17,18)19/h7-8,11H,4-6H2,1-3H3
InChIKeyYGNMDEASYJKIKU-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
4-O-(2,4-dimethylpentan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734947
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917
[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769689
4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
CID 91739709
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91723682
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
CID 91701834

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate (CID 91739722) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate is CC(C)C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is YGNMDEASYJKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O4/c1-7(2)8(3)23-10(21)5-4-9(20)22-6-12(15,16)11(14)13(17,18)19/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 352.27 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91739722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).