1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate

C21H29F3O4 — CID 91708118

IUPAC1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C21H29F3O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-16-13-18(23)19(24)14-17(16)22/h13-14H,2-12,15H2,1H3
InChIKeyPBCUKXKKMCYIRW-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.61
Rot. Bonds14

About 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate

1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate (PubChem CID 91708118) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
PubChem CID91708118
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C21H29F3O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-16-13-18(23)19(24)14-17(16)22/h13-14H,2-12,15H2,1H3
InChIKeyPBCUKXKKMCYIRW-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.61
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-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
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-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate (CID 91708118) is 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The InChIKey is PBCUKXKKMCYIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-16-13-18(23)19(24)14-17(16)22/h13-14H,2-12,15H2,1H3.
What are the key properties of 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate has a molecular weight of 402.45 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91708118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).