1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate

C17H21F3O4 — CID 91719068

IUPAC1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H21F3O4/c1-2-3-4-8-23-15(21)6-5-7-16(22)24-11-12-9-13(18)17(20)14(19)10-12/h9-10H,2-8,11H2,1H3
InChIKeyRAODNRDEYDLVJG-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.05
Rot. Bonds10

About 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate

1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate (PubChem CID 91719068) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
PubChem CID91719068
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H21F3O4/c1-2-3-4-8-23-15(21)6-5-7-16(22)24-11-12-9-13(18)17(20)14(19)10-12/h9-10H,2-8,11H2,1H3
InChIKeyRAODNRDEYDLVJG-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.05
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_2', 'substructure': 'N/A'}

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Related Compounds

1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
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 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720130
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
CID 144696114

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate (CID 91719068) is 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate is CCCCCOC(=O)CCCC(=O)OCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate?
The InChIKey is RAODNRDEYDLVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-2-3-4-8-23-15(21)6-5-7-16(22)24-11-12-9-13(18)17(20)14(19)10-12/h9-10H,2-8,11H2,1H3.
What are the key properties of 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate?
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate has a molecular weight of 346.35 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91719068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).