diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate

C15H21Cl5O4 — CID 12063565

IUPACdiethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(Cl)(Cl)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C15H21Cl5O4/c1-4-23-11(21)13(12(22)24-5-2)6-9(3)10(7-13)8-14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3
InChIKeySQIPBVFSTVIVSQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.08
Rot. Bonds6

About diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate

diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate (PubChem CID 12063565) has the molecular formula C15H21Cl5O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate
PubChem CID12063565
Molecular FormulaC15H21Cl5O4
Molecular Weight442.59 g/mol
Exact Mass439.99
IUPAC Namediethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)C(CC(Cl)(Cl)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C15H21Cl5O4/c1-4-23-11(21)13(12(22)24-5-2)6-9(3)10(7-13)8-14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3
InChIKeySQIPBVFSTVIVSQ-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate (CID 12063565) is diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)C(CC(Cl)(Cl)C(Cl)(Cl)Cl)C1.
What is the InChIKey of diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is SQIPBVFSTVIVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl5O4/c1-4-23-11(21)13(12(22)24-5-2)6-9(3)10(7-13)8-14(16,17)15(18,19)20/h9-10H,4-8H2,1-3H3.
What are the key properties of diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 442.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-(2,2,3,3,3-pentachloropropyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 12063565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).