5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate

C24H33F5O4 — CID 91705769

IUPAC5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-17(30)14-13-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3
InChIKeyQQXBDDCIKCWGKU-UHFFFAOYSA-N
MW480.51 g/mol
LogP7.31
Rot. Bonds17

About 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate

5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate (PubChem CID 91705769) has the molecular formula C24H33F5O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
PubChem CID91705769
Molecular FormulaC24H33F5O4
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Name5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-17(30)14-13-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3
InChIKeyQQXBDDCIKCWGKU-UHFFFAOYSA-N
XLogP7.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
CID 91738049
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
4-butanoyloxybutyl heptanoate
CID 176849500
dipentyl pentadecanedioate
CID 87116442

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate (CID 91705769) is 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate?
The InChIKey is QQXBDDCIKCWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-17(30)14-13-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3.
What are the key properties of 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate?
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate has a molecular weight of 480.51 g/mol, XLogP of 7.31, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91705769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).