2,4,4-trichlorobutyl hydrogen carbonate

C5H7Cl3O3 — CID 174548201

IUPAC2,4,4-trichlorobutyl hydrogen carbonate
SMILESO=C(O)OCC(Cl)CC(Cl)Cl
InChIInChI=1S/C5H7Cl3O3/c6-3(1-4(7)8)2-11-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyXVJAQHUPZYADQF-UHFFFAOYSA-N
MW221.47 g/mol
LogP2.48
Rot. Bonds4

About 2,4,4-trichlorobutyl hydrogen carbonate

2,4,4-trichlorobutyl hydrogen carbonate (PubChem CID 174548201) has the molecular formula C5H7Cl3O3 and a molecular weight of 221.47 g/mol. Its IUPAC name is 2,4,4-trichlorobutyl hydrogen carbonate.

Molecular Properties

Compound Name2,4,4-trichlorobutyl hydrogen carbonate
PubChem CID174548201
Molecular FormulaC5H7Cl3O3
Molecular Weight221.47 g/mol
Exact Mass219.95
IUPAC Name2,4,4-trichlorobutyl hydrogen carbonate
SMILESO=C(O)OCC(Cl)CC(Cl)Cl
InChIInChI=1S/C5H7Cl3O3/c6-3(1-4(7)8)2-11-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyXVJAQHUPZYADQF-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4,4-trichlorobutyl hydrogen carbonate?
The IUPAC name of 2,4,4-trichlorobutyl hydrogen carbonate (CID 174548201) is 2,4,4-trichlorobutyl hydrogen carbonate.
What is the SMILES notation for 2,4,4-trichlorobutyl hydrogen carbonate?
The canonical SMILES for 2,4,4-trichlorobutyl hydrogen carbonate is O=C(O)OCC(Cl)CC(Cl)Cl.
What is the InChIKey of 2,4,4-trichlorobutyl hydrogen carbonate?
The InChIKey is XVJAQHUPZYADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O3/c6-3(1-4(7)8)2-11-5(9)10/h3-4H,1-2H2,(H,9,10).
What are the key properties of 2,4,4-trichlorobutyl hydrogen carbonate?
2,4,4-trichlorobutyl hydrogen carbonate has a molecular weight of 221.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichlorobutyl hydrogen carbonate is sourced from PubChem (CID 174548201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).