2-chlorobutyl 2,2-dichlorobutyl carbonate

C9H15Cl3O3 — CID 175494658

IUPAC2-chlorobutyl 2,2-dichlorobutyl carbonate
SMILESCCC(Cl)COC(=O)OCC(Cl)(Cl)CC
InChIInChI=1S/C9H15Cl3O3/c1-3-7(10)5-14-8(13)15-6-9(11,12)4-2/h7H,3-6H2,1-2H3
InChIKeyJOFOQZFKCUXEHQ-UHFFFAOYSA-N
MW277.57 g/mol
LogP3.74
Rot. Bonds6

About 2-chlorobutyl 2,2-dichlorobutyl carbonate

2-chlorobutyl 2,2-dichlorobutyl carbonate (PubChem CID 175494658) has the molecular formula C9H15Cl3O3 and a molecular weight of 277.57 g/mol. Its IUPAC name is 2-chlorobutyl 2,2-dichlorobutyl carbonate.

Molecular Properties

Compound Name2-chlorobutyl 2,2-dichlorobutyl carbonate
PubChem CID175494658
Molecular FormulaC9H15Cl3O3
Molecular Weight277.57 g/mol
Exact Mass276.01
IUPAC Name2-chlorobutyl 2,2-dichlorobutyl carbonate
SMILESCCC(Cl)COC(=O)OCC(Cl)(Cl)CC
InChIInChI=1S/C9H15Cl3O3/c1-3-7(10)5-14-8(13)15-6-9(11,12)4-2/h7H,3-6H2,1-2H3
InChIKeyJOFOQZFKCUXEHQ-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.57
LogP ≤ 53.74
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 2-chlorobutyl 2,2-dichlorobutyl carbonate?
The IUPAC name of 2-chlorobutyl 2,2-dichlorobutyl carbonate (CID 175494658) is 2-chlorobutyl 2,2-dichlorobutyl carbonate.
What is the SMILES notation for 2-chlorobutyl 2,2-dichlorobutyl carbonate?
The canonical SMILES for 2-chlorobutyl 2,2-dichlorobutyl carbonate is CCC(Cl)COC(=O)OCC(Cl)(Cl)CC.
What is the InChIKey of 2-chlorobutyl 2,2-dichlorobutyl carbonate?
The InChIKey is JOFOQZFKCUXEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl3O3/c1-3-7(10)5-14-8(13)15-6-9(11,12)4-2/h7H,3-6H2,1-2H3.
What are the key properties of 2-chlorobutyl 2,2-dichlorobutyl carbonate?
2-chlorobutyl 2,2-dichlorobutyl carbonate has a molecular weight of 277.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutyl 2,2-dichlorobutyl carbonate is sourced from PubChem (CID 175494658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).