1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate

C26H39F3O4 — CID 91719171

IUPAC1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C26H39F3O4/c1-2-3-4-5-8-11-14-19-32-24(30)15-12-9-6-7-10-13-16-25(31)33-20-21-22(27)17-18-23(28)26(21)29/h17-18H,2-16,19-20H2,1H3
InChIKeyMEUSWXNDWVOCPV-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.56
Rot. Bonds19

About 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate

1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate (PubChem CID 91719171) has the molecular formula C26H39F3O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
PubChem CID91719171
Molecular FormulaC26H39F3O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC Name1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C26H39F3O4/c1-2-3-4-5-8-11-14-19-32-24(30)15-12-9-6-7-10-13-16-25(31)33-20-21-22(27)17-18-23(28)26(21)29/h17-18H,2-16,19-20H2,1H3
InChIKeyMEUSWXNDWVOCPV-UHFFFAOYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.56
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'}

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Related Compounds

1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
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
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719153
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708997
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate?
The IUPAC name of 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate (CID 91719171) is 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate?
The canonical SMILES for 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate is CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F.
What is the InChIKey of 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate?
The InChIKey is MEUSWXNDWVOCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3O4/c1-2-3-4-5-8-11-14-19-32-24(30)15-12-9-6-7-10-13-16-25(31)33-20-21-22(27)17-18-23(28)26(21)29/h17-18H,2-16,19-20H2,1H3.
What are the key properties of 1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate?
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate has a molecular weight of 472.59 g/mol, XLogP of 7.56, 19 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-[(2,3,6-trifluorophenyl)methyl] decanedioate is sourced from PubChem (CID 91719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).