bis(2-chlorobutyl) carbonate

C9H16Cl2O3 — CID 87127881

IUPACbis(2-chlorobutyl) carbonate
SMILESCCC(Cl)COC(=O)OCC(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
InChIKeyHWPOUCVRZXPIQS-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.17
Rot. Bonds6

About bis(2-chlorobutyl) carbonate

bis(2-chlorobutyl) carbonate (PubChem CID 87127881) has the molecular formula C9H16Cl2O3 and a molecular weight of 243.13 g/mol. Its IUPAC name is bis(2-chlorobutyl) carbonate.

Molecular Properties

Compound Namebis(2-chlorobutyl) carbonate
PubChem CID87127881
Molecular FormulaC9H16Cl2O3
Molecular Weight243.13 g/mol
Exact Mass242.05
IUPAC Namebis(2-chlorobutyl) carbonate
SMILESCCC(Cl)COC(=O)OCC(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
InChIKeyHWPOUCVRZXPIQS-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chlorobutyl) carbonate?
The IUPAC name of bis(2-chlorobutyl) carbonate (CID 87127881) is bis(2-chlorobutyl) carbonate.
What is the SMILES notation for bis(2-chlorobutyl) carbonate?
The canonical SMILES for bis(2-chlorobutyl) carbonate is CCC(Cl)COC(=O)OCC(Cl)CC.
What is the InChIKey of bis(2-chlorobutyl) carbonate?
The InChIKey is HWPOUCVRZXPIQS-UHFFFAOYSA-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.
What are the key properties of bis(2-chlorobutyl) carbonate?
bis(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(2-chlorobutyl) carbonate is sourced from PubChem (CID 87127881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).