6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate

C19H28F8O4 — CID 91714187

IUPAC6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H28F8O4/c1-2-3-4-5-6-9-12-30-14(28)10-7-8-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h16H,2-13H2,1H3
InChIKeyDCFXMIGVWPCTGF-UHFFFAOYSA-N
MW472.41 g/mol
LogP6.16
Rot. Bonds17

About 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate

6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate (PubChem CID 91714187) has the molecular formula C19H28F8O4 and a molecular weight of 472.41 g/mol. Its IUPAC name is 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
PubChem CID91714187
Molecular FormulaC19H28F8O4
Molecular Weight472.41 g/mol
Exact Mass472.19
IUPAC Name6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H28F8O4/c1-2-3-4-5-6-9-12-30-14(28)10-7-8-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h16H,2-13H2,1H3
InChIKeyDCFXMIGVWPCTGF-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate with MolForge

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Related Compounds

1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
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
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
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

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate?
The IUPAC name of 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate (CID 91714187) is 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate?
The InChIKey is DCFXMIGVWPCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F8O4/c1-2-3-4-5-6-9-12-30-14(28)10-7-8-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h16H,2-13H2,1H3.
What are the key properties of 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate?
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate has a molecular weight of 472.41 g/mol, XLogP of 6.16, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate is sourced from PubChem (CID 91714187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).