1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

C24H33F5O4 — CID 91729626

IUPAC1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-5-10-13-16-32-17(30)14-11-8-6-7-9-12-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3
InChIKeyONZXEDCRYFOGBX-UHFFFAOYSA-N
MW480.51 g/mol
LogP7.31
Rot. Bonds17

About 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 91729626) has the molecular formula C24H33F5O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Name1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID91729626
Molecular FormulaC24H33F5O4
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Name1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-5-10-13-16-32-17(30)14-11-8-6-7-9-12-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3
InChIKeyONZXEDCRYFOGBX-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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Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 91729626) is 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is ONZXEDCRYFOGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O4/c1-2-3-4-5-10-13-16-32-17(30)14-11-8-6-7-9-12-15-18(31)33-24-22(28)20(26)19(25)21(27)23(24)29/h2-16H2,1H3.
What are the key properties of 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate 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 1-O-octyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 91729626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).