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

C28H43F3O4 — CID 91708125

IUPAC1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C28H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-34-27(32)17-16-18-28(33)35-22-23-20-25(30)26(31)21-24(23)29/h20-21H,2-19,22H2,1H3
InChIKeyUXJHZAMBGKFRNY-UHFFFAOYSA-N
MW500.64 g/mol
LogP8.34
Rot. Bonds21

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

1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate (PubChem CID 91708125) has the molecular formula C28H43F3O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
PubChem CID91708125
Molecular FormulaC28H43F3O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C28H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-34-27(32)17-16-18-28(33)35-22-23-20-25(30)26(31)21-24(23)29/h20-21H,2-19,22H2,1H3
InChIKeyUXJHZAMBGKFRNY-UHFFFAOYSA-N
XLogP8.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 58.34
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-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
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-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate (CID 91708125) is 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
The InChIKey is UXJHZAMBGKFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-34-27(32)17-16-18-28(33)35-22-23-20-25(30)26(31)21-24(23)29/h20-21H,2-19,22H2,1H3.
What are the key properties of 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate?
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate has a molecular weight of 500.64 g/mol, XLogP of 8.34, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91708125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).