[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate

C7H12Cl2O2 — CID 173200641

IUPAC[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate
SMILESCC(OC=O)C(C)(CCl)CCl
InChIInChI=1S/C7H12Cl2O2/c1-6(11-5-10)7(2,3-8)4-9/h5-6H,3-4H2,1-2H3
InChIKeyRBYCQQFPSUHJSA-UHFFFAOYSA-N
MW199.08 g/mol
LogP2.03
Rot. Bonds5

About [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate

[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate (PubChem CID 173200641) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate.

Molecular Properties

Compound Name[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate
PubChem CID173200641
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate
SMILESCC(OC=O)C(C)(CCl)CCl
InChIInChI=1S/C7H12Cl2O2/c1-6(11-5-10)7(2,3-8)4-9/h5-6H,3-4H2,1-2H3
InChIKeyRBYCQQFPSUHJSA-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate 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 [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate?
The IUPAC name of [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate (CID 173200641) is [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate.
What is the SMILES notation for [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate?
The canonical SMILES for [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate is CC(OC=O)C(C)(CCl)CCl.
What is the InChIKey of [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate?
The InChIKey is RBYCQQFPSUHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c1-6(11-5-10)7(2,3-8)4-9/h5-6H,3-4H2,1-2H3.
What are the key properties of [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate?
[4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate has a molecular weight of 199.08 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate is sourced from PubChem (CID 173200641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).