2,4,4,4-tetrachlorobutyl hydrogen carbonate

C5H6Cl4O3 — CID 174732451

IUPAC2,4,4,4-tetrachlorobutyl hydrogen carbonate
SMILESO=C(O)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl4O3/c6-3(1-5(7,8)9)2-12-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyUQZRCCBGOAKGCY-UHFFFAOYSA-N
MW255.91 g/mol
LogP3.05
Rot. Bonds3

About 2,4,4,4-tetrachlorobutyl hydrogen carbonate

2,4,4,4-tetrachlorobutyl hydrogen carbonate (PubChem CID 174732451) has the molecular formula C5H6Cl4O3 and a molecular weight of 255.91 g/mol. Its IUPAC name is 2,4,4,4-tetrachlorobutyl hydrogen carbonate.

Molecular Properties

Compound Name2,4,4,4-tetrachlorobutyl hydrogen carbonate
PubChem CID174732451
Molecular FormulaC5H6Cl4O3
Molecular Weight255.91 g/mol
Exact Mass253.91
IUPAC Name2,4,4,4-tetrachlorobutyl hydrogen carbonate
SMILESO=C(O)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl4O3/c6-3(1-5(7,8)9)2-12-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyUQZRCCBGOAKGCY-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.91
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
1,1,1,3-tetrachloropentane
CID 13227610
3,5,5-trichloro-6,6,6-trifluorohexanoic acid
CID 20523995
(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
2-fluorobutyl hydrogen carbonate
CID 87127877
(2R)-2-amino-5,5,5-trichloropentanoic acid
CID 118546374
2,2-dichlorobutyl hydrogen carbonate
CID 87127988
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
2-hydroxy-3-oxo-3-(2,2,2-trichloroethoxy)propanoic acid
CID 88841041

Frequently Asked Questions

What is the IUPAC name of 2,4,4,4-tetrachlorobutyl hydrogen carbonate?
The IUPAC name of 2,4,4,4-tetrachlorobutyl hydrogen carbonate (CID 174732451) is 2,4,4,4-tetrachlorobutyl hydrogen carbonate.
What is the SMILES notation for 2,4,4,4-tetrachlorobutyl hydrogen carbonate?
The canonical SMILES for 2,4,4,4-tetrachlorobutyl hydrogen carbonate is O=C(O)OCC(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 2,4,4,4-tetrachlorobutyl hydrogen carbonate?
The InChIKey is UQZRCCBGOAKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl4O3/c6-3(1-5(7,8)9)2-12-4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 2,4,4,4-tetrachlorobutyl hydrogen carbonate?
2,4,4,4-tetrachlorobutyl hydrogen carbonate has a molecular weight of 255.91 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,4-tetrachlorobutyl hydrogen carbonate is sourced from PubChem (CID 174732451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).