1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate

C10H15Cl3O4 — CID 91701519

IUPAC1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H15Cl3O4/c1-7(2)5-16-8(14)3-4-9(15)17-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyMGZOIMXKEQGDAC-UHFFFAOYSA-N
MW305.59 g/mol
LogP2.88
Rot. Bonds6

About 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate

1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate (PubChem CID 91701519) has the molecular formula C10H15Cl3O4 and a molecular weight of 305.59 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
PubChem CID91701519
Molecular FormulaC10H15Cl3O4
Molecular Weight305.59 g/mol
Exact Mass304.00
IUPAC Name1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H15Cl3O4/c1-7(2)5-16-8(14)3-4-9(15)17-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyMGZOIMXKEQGDAC-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate 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-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-methylpropyl 3-fluoropropanoate
CID 140916120
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
2,2,2-trichloroethyl 3,3-dibromopropanoate
CID 57308906

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate (CID 91701519) is 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate is CC(C)COC(=O)CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The InChIKey is MGZOIMXKEQGDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl3O4/c1-7(2)5-16-8(14)3-4-9(15)17-6-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate has a molecular weight of 305.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate is sourced from PubChem (CID 91701519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).