(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate

C5H6Cl2O6 — CID 87647915

IUPAC(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(Cl)(Cl)OC(=O)O
InChIInChI=1S/C5H6Cl2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKeyDMZGCSGCEGSUSM-UHFFFAOYSA-N
MW233.00 g/mol
LogP1.90
Rot. Bonds3

About (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate

(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate (PubChem CID 87647915) has the molecular formula C5H6Cl2O6 and a molecular weight of 233.00 g/mol. Its IUPAC name is (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
PubChem CID87647915
Molecular FormulaC5H6Cl2O6
Molecular Weight233.00 g/mol
Exact Mass231.95
IUPAC Name(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(Cl)(Cl)OC(=O)O
InChIInChI=1S/C5H6Cl2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKeyDMZGCSGCEGSUSM-UHFFFAOYSA-N
XLogP1.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.00
LogP ≤ 51.90
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

1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
3-chlorobutan-2-yl hydrogen carbonate
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(2-iodo-3-methylbutan-2-yl) hydrogen carbonate
CID 54246079
1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
CID 156560292
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate (CID 87647915) is (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate is CC(OC(=O)O)C(Cl)(Cl)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate?
The InChIKey is DMZGCSGCEGSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11).
What are the key properties of (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate has a molecular weight of 233.00 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87647915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).