1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C12H14F8O4 — CID 91742836

IUPAC1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F8O4/c1-2-23-7(21)4-3-5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3
InChIKeyXIGICNZSYKZAPH-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.43
Rot. Bonds10

About 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742836) has the molecular formula C12H14F8O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742836
Molecular FormulaC12H14F8O4
Molecular Weight374.22 g/mol
Exact Mass374.08
IUPAC Name1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F8O4/c1-2-23-7(21)4-3-5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3
InChIKeyXIGICNZSYKZAPH-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.43
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

5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91697834
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
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
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742836) is 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is XIGICNZSYKZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8O4/c1-2-23-7(21)4-3-5-8(22)24-6-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-6H2,1H3.
What are the key properties of 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 374.22 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).