1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C11H10F10O4 — CID 91739714

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C11H10F10O4/c12-7(11(19,20)21)9(15,16)3-24-5(22)1-2-6(23)25-4-10(17,18)8(13)14/h7-8H,1-4H2
InChIKeyADPMFWAGJQXSFD-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.29
Rot. Bonds9

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

1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91739714) has the molecular formula C11H10F10O4 and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91739714
Molecular FormulaC11H10F10O4
Molecular Weight396.18 g/mol
Exact Mass396.04
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C11H10F10O4/c12-7(11(19,20)21)9(15,16)3-24-5(22)1-2-6(23)25-4-10(17,18)8(13)14/h7-8H,1-4H2
InChIKeyADPMFWAGJQXSFD-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
CID 91739722
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
4-O-(2,4-dimethylpentan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734947
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917
4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
CID 91739709
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91709247
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91739714) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is ADPMFWAGJQXSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F10O4/c12-7(11(19,20)21)9(15,16)3-24-5(22)1-2-6(23)25-4-10(17,18)8(13)14/h7-8H,1-4H2.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 396.18 g/mol, XLogP of 3.29, 9 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-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91739714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).