bis[(2R)-2-chlorobutyl] carbonate

C9H16Cl2O3 — CID 174719175

IUPACbis[(2R)-2-chlorobutyl] carbonate
SMILESCC[C@@H](Cl)COC(=O)OC[C@H](Cl)CC
InChIInChI=1S/C9H16Cl2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyHWPOUCVRZXPIQS-HTQZYQBOSA-N
MW243.13 g/mol
LogP3.17
Rot. Bonds6

About bis[(2R)-2-chlorobutyl] carbonate

bis[(2R)-2-chlorobutyl] carbonate (PubChem CID 174719175) has the molecular formula C9H16Cl2O3 and a molecular weight of 243.13 g/mol. Its IUPAC name is bis[(2R)-2-chlorobutyl] carbonate.

Molecular Properties

Compound Namebis[(2R)-2-chlorobutyl] carbonate
PubChem CID174719175
Molecular FormulaC9H16Cl2O3
Molecular Weight243.13 g/mol
Exact Mass242.05
IUPAC Namebis[(2R)-2-chlorobutyl] carbonate
SMILESCC[C@@H](Cl)COC(=O)OC[C@H](Cl)CC
InChIInChI=1S/C9H16Cl2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyHWPOUCVRZXPIQS-HTQZYQBOSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis[(2R)-2-chlorobutyl] carbonate 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 bis[(2R)-2-chlorobutyl] carbonate?
The IUPAC name of bis[(2R)-2-chlorobutyl] carbonate (CID 174719175) is bis[(2R)-2-chlorobutyl] carbonate.
What is the SMILES notation for bis[(2R)-2-chlorobutyl] carbonate?
The canonical SMILES for bis[(2R)-2-chlorobutyl] carbonate is CC[C@@H](Cl)COC(=O)OC[C@H](Cl)CC.
What is the InChIKey of bis[(2R)-2-chlorobutyl] carbonate?
The InChIKey is HWPOUCVRZXPIQS-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16Cl2O3/c1-3-7(10)5-13-9(12)14-6-8(11)4-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of bis[(2R)-2-chlorobutyl] carbonate?
bis[(2R)-2-chlorobutyl] carbonate has a molecular weight of 243.13 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-chlorobutyl] carbonate is sourced from PubChem (CID 174719175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).