bis(2,2-dichlorobutyl) carbonate

C9H14Cl4O3 — CID 87127987

IUPACbis(2,2-dichlorobutyl) carbonate
SMILESCCC(Cl)(Cl)COC(=O)OCC(Cl)(Cl)CC
InChIInChI=1S/C9H14Cl4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3
InChIKeyJBUMWGRWFYXMDV-UHFFFAOYSA-N
MW312.02 g/mol
LogP4.31
Rot. Bonds6

About bis(2,2-dichlorobutyl) carbonate

bis(2,2-dichlorobutyl) carbonate (PubChem CID 87127987) has the molecular formula C9H14Cl4O3 and a molecular weight of 312.02 g/mol. Its IUPAC name is bis(2,2-dichlorobutyl) carbonate.

Molecular Properties

Compound Namebis(2,2-dichlorobutyl) carbonate
PubChem CID87127987
Molecular FormulaC9H14Cl4O3
Molecular Weight312.02 g/mol
Exact Mass309.97
IUPAC Namebis(2,2-dichlorobutyl) carbonate
SMILESCCC(Cl)(Cl)COC(=O)OCC(Cl)(Cl)CC
InChIInChI=1S/C9H14Cl4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3
InChIKeyJBUMWGRWFYXMDV-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.02
LogP ≤ 54.31
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(2,2-dichlorobutyl) carbonate?
The IUPAC name of bis(2,2-dichlorobutyl) carbonate (CID 87127987) is bis(2,2-dichlorobutyl) carbonate.
What is the SMILES notation for bis(2,2-dichlorobutyl) carbonate?
The canonical SMILES for bis(2,2-dichlorobutyl) carbonate is CCC(Cl)(Cl)COC(=O)OCC(Cl)(Cl)CC.
What is the InChIKey of bis(2,2-dichlorobutyl) carbonate?
The InChIKey is JBUMWGRWFYXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl4O3/c1-3-8(10,11)5-15-7(14)16-6-9(12,13)4-2/h3-6H2,1-2H3.
What are the key properties of bis(2,2-dichlorobutyl) carbonate?
bis(2,2-dichlorobutyl) carbonate has a molecular weight of 312.02 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dichlorobutyl) carbonate is sourced from PubChem (CID 87127987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).