1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate

C21H32F8O4 — CID 91744719

IUPAC1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H32F8O4/c1-2-3-4-11-14-32-16(30)12-9-7-5-6-8-10-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h18H,2-15H2,1H3
InChIKeyMQPWDHUQOFKIFV-UHFFFAOYSA-N
MW500.47 g/mol
LogP6.94
Rot. Bonds19

About 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate

1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate (PubChem CID 91744719) has the molecular formula C21H32F8O4 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate.

Molecular Properties

Compound Name1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
PubChem CID91744719
Molecular FormulaC21H32F8O4
Molecular Weight500.47 g/mol
Exact Mass500.22
IUPAC Name1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H32F8O4/c1-2-3-4-11-14-32-16(30)12-9-7-5-6-8-10-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h18H,2-15H2,1H3
InChIKeyMQPWDHUQOFKIFV-UHFFFAOYSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 56.94
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'}

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Related Compounds

6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
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 heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
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 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate?
The IUPAC name of 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate (CID 91744719) is 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate.
What is the SMILES notation for 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate?
The canonical SMILES for 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate?
The InChIKey is MQPWDHUQOFKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F8O4/c1-2-3-4-11-14-32-16(30)12-9-7-5-6-8-10-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h18H,2-15H2,1H3.
What are the key properties of 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate?
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate has a molecular weight of 500.47 g/mol, XLogP of 6.94, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate is sourced from PubChem (CID 91744719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).