2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate

C10H17Cl3O6 — CID 175494659

IUPAC2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O.CCC(Cl)COC(=O)O
InChIInChI=1S/C5H8Cl2O3.C5H9ClO3/c1-2-5(6,7)3-10-4(8)9;1-2-4(6)3-9-5(7)8/h2-3H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8)
InChIKeySZCSBHIXXXFRMP-UHFFFAOYSA-N
MW339.60 g/mol
LogP3.96
Rot. Bonds6

About 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate

2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate (PubChem CID 175494659) has the molecular formula C10H17Cl3O6 and a molecular weight of 339.60 g/mol. Its IUPAC name is 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate.

Molecular Properties

Compound Name2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate
PubChem CID175494659
Molecular FormulaC10H17Cl3O6
Molecular Weight339.60 g/mol
Exact Mass338.01
IUPAC Name2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O.CCC(Cl)COC(=O)O
InChIInChI=1S/C5H8Cl2O3.C5H9ClO3/c1-2-5(6,7)3-10-4(8)9;1-2-4(6)3-9-5(7)8/h2-3H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8)
InChIKeySZCSBHIXXXFRMP-UHFFFAOYSA-N
XLogP3.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-chlorobutyl) carbonate
CID 87127881
2-Chlorobutyl hydrogen carbonate
CID 87127882
2,2-Dichlorobutyl hydrogen carbonate
CID 87127988
Bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate
CID 87326470
bis[(2R)-2-chlorobutyl] carbonate
CID 174719175
Carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)
CID 175494657
2-Chlorobutyl 2,2-dichlorobutyl carbonate
CID 175494658

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate?
The IUPAC name of 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate (CID 175494659) is 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate.
What is the SMILES notation for 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate?
The canonical SMILES for 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate is CCC(Cl)(Cl)COC(=O)O.CCC(Cl)COC(=O)O.
What is the InChIKey of 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate?
The InChIKey is SZCSBHIXXXFRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O3.C5H9ClO3/c1-2-5(6,7)3-10-4(8)9;1-2-4(6)3-9-5(7)8/h2-3H2,1H3,(H,8,9);4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate?
2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate has a molecular weight of 339.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutyl hydrogen carbonate;2,2-dichlorobutyl hydrogen carbonate is sourced from PubChem (CID 175494659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).