4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H10F12O4 — CID 91734901

IUPAC4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C12H10F12O4/c13-7(14)9(17,18)3-27-5(25)1-2-6(26)28-4-10(19,20)12(23,24)11(21,22)8(15)16/h7-8H,1-4H2
InChIKeyAQYQPZBRVKSKLO-UHFFFAOYSA-N
MW446.18 g/mol
LogP3.92
Rot. Bonds11

About 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734901) has the molecular formula C12H10F12O4 and a molecular weight of 446.18 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734901
Molecular FormulaC12H10F12O4
Molecular Weight446.18 g/mol
Exact Mass446.04
IUPAC Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C12H10F12O4/c13-7(14)9(17,18)3-27-5(25)1-2-6(26)28-4-10(19,20)12(23,24)11(21,22)8(15)16/h7-8H,1-4H2
InChIKeyAQYQPZBRVKSKLO-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 53.92
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

bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 91727709
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742275

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734901) is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is AQYQPZBRVKSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O4/c13-7(14)9(17,18)3-27-5(25)1-2-6(26)28-4-10(19,20)12(23,24)11(21,22)8(15)16/h7-8H,1-4H2.
What are the key properties of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 446.18 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).