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

C16H19Cl3O4 — CID 91708848

IUPAC5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O4/c1-10(2)8-22-15(20)4-3-5-16(21)23-9-12-13(18)6-11(17)7-14(12)19/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyUHTIZMURXGRXOI-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.06
Rot. Bonds8

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

5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate (PubChem CID 91708848) has the molecular formula C16H19Cl3O4 and a molecular weight of 381.68 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
PubChem CID91708848
Molecular FormulaC16H19Cl3O4
Molecular Weight381.68 g/mol
Exact Mass380.03
IUPAC Name5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O4/c1-10(2)8-22-15(20)4-3-5-16(21)23-9-12-13(18)6-11(17)7-14(12)19/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyUHTIZMURXGRXOI-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91707128
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate (CID 91708848) is 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
The InChIKey is UHTIZMURXGRXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O4/c1-10(2)8-22-15(20)4-3-5-16(21)23-9-12-13(18)6-11(17)7-14(12)19/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate?
5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate has a molecular weight of 381.68 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91708848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).