2,2-dichlorobutyl hydrogen carbonate

C5H8Cl2O3 — CID 87127988

IUPAC2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O
InChIInChI=1S/C5H8Cl2O3/c1-2-5(6,7)3-10-4(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyGFAIPENXWRPZRQ-UHFFFAOYSA-N
MW187.02 g/mol
LogP2.26
Rot. Bonds3

About 2,2-dichlorobutyl hydrogen carbonate

2,2-dichlorobutyl hydrogen carbonate (PubChem CID 87127988) has the molecular formula C5H8Cl2O3 and a molecular weight of 187.02 g/mol. Its IUPAC name is 2,2-dichlorobutyl hydrogen carbonate.

Molecular Properties

Compound Name2,2-dichlorobutyl hydrogen carbonate
PubChem CID87127988
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02 g/mol
Exact Mass185.99
IUPAC Name2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O
InChIInChI=1S/C5H8Cl2O3/c1-2-5(6,7)3-10-4(8)9/h2-3H2,1H3,(H,8,9)
InChIKeyGFAIPENXWRPZRQ-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 52.26
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 2,2-dichlorobutyl hydrogen carbonate?
The IUPAC name of 2,2-dichlorobutyl hydrogen carbonate (CID 87127988) is 2,2-dichlorobutyl hydrogen carbonate.
What is the SMILES notation for 2,2-dichlorobutyl hydrogen carbonate?
The canonical SMILES for 2,2-dichlorobutyl hydrogen carbonate is CCC(Cl)(Cl)COC(=O)O.
What is the InChIKey of 2,2-dichlorobutyl hydrogen carbonate?
The InChIKey is GFAIPENXWRPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O3/c1-2-5(6,7)3-10-4(8)9/h2-3H2,1H3,(H,8,9).
What are the key properties of 2,2-dichlorobutyl hydrogen carbonate?
2,2-dichlorobutyl hydrogen carbonate has a molecular weight of 187.02 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichlorobutyl hydrogen carbonate is sourced from PubChem (CID 87127988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).