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

C25H35F5O4 — CID 91729625

IUPAC1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H35F5O4/c1-2-3-4-5-8-11-14-17-33-18(31)15-12-9-6-7-10-13-16-19(32)34-25-23(29)21(27)20(26)22(28)24(25)30/h2-17H2,1H3
InChIKeyHSUYTECDMVKHQY-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.70
Rot. Bonds18

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

1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 91729625) has the molecular formula C25H35F5O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Name1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID91729625
Molecular FormulaC25H35F5O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Name1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H35F5O4/c1-2-3-4-5-8-11-14-17-33-18(31)15-12-9-6-7-10-13-16-19(32)34-25-23(29)21(27)20(26)22(28)24(25)30/h2-17H2,1H3
InChIKeyHSUYTECDMVKHQY-UHFFFAOYSA-N
XLogP7.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.70
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-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 91729625) is 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is CCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is HSUYTECDMVKHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F5O4/c1-2-3-4-5-8-11-14-17-33-18(31)15-12-9-6-7-10-13-16-19(32)34-25-23(29)21(27)20(26)22(28)24(25)30/h2-17H2,1H3.
What are the key properties of 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate has a molecular weight of 494.54 g/mol, XLogP of 7.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 91729625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).