1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate

C22H31Cl3O4 — CID 91707128

IUPAC1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H31Cl3O4/c1-2-3-4-5-6-7-8-9-13-28-21(26)11-10-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3
InChIKeyWIDKOBJVMARRKL-UHFFFAOYSA-N
MW465.85 g/mol
LogP7.54
Rot. Bonds15

About 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate

1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate (PubChem CID 91707128) has the molecular formula C22H31Cl3O4 and a molecular weight of 465.85 g/mol. Its IUPAC name is 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
PubChem CID91707128
Molecular FormulaC22H31Cl3O4
Molecular Weight465.85 g/mol
Exact Mass464.13
IUPAC Name1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H31Cl3O4/c1-2-3-4-5-6-7-8-9-13-28-21(26)11-10-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3
InChIKeyWIDKOBJVMARRKL-UHFFFAOYSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91708848
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
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

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate (CID 91707128) is 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The InChIKey is WIDKOBJVMARRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl3O4/c1-2-3-4-5-6-7-8-9-13-28-21(26)11-10-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3.
What are the key properties of 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate has a molecular weight of 465.85 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91707128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).