1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate

C8H11Cl5O6 — CID 175494663

IUPAC1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate
SMILESCCC(Cl)(Cl)OC(=O)O.O=C(O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3.C4H6Cl2O3/c5-4(6,7)1-2-10-3(8)9;1-2-4(5,6)9-3(7)8/h1-2H2,(H,8,9);2H2,1H3,(H,7,8)
InChIKeyLDGRLKPDRLEBKL-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.66
Rot. Bonds4

About 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate

1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate (PubChem CID 175494663) has the molecular formula C8H11Cl5O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate.

Molecular Properties

Compound Name1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate
PubChem CID175494663
Molecular FormulaC8H11Cl5O6
Molecular Weight380.44 g/mol
Exact Mass377.90
IUPAC Name1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate
SMILESCCC(Cl)(Cl)OC(=O)O.O=C(O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O3.C4H6Cl2O3/c5-4(6,7)1-2-10-3(8)9;1-2-4(5,6)9-3(7)8/h1-2H2,(H,8,9);2H2,1H3,(H,7,8)
InChIKeyLDGRLKPDRLEBKL-UHFFFAOYSA-N
XLogP4.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate?
The IUPAC name of 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate (CID 175494663) is 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate.
What is the SMILES notation for 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate?
The canonical SMILES for 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate is CCC(Cl)(Cl)OC(=O)O.O=C(O)OCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate?
The InChIKey is LDGRLKPDRLEBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O3.C4H6Cl2O3/c5-4(6,7)1-2-10-3(8)9;1-2-4(5,6)9-3(7)8/h1-2H2,(H,8,9);2H2,1H3,(H,7,8).
What are the key properties of 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate?
1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate has a molecular weight of 380.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloropropyl hydrogen carbonate;3,3,3-trichloropropyl hydrogen carbonate is sourced from PubChem (CID 175494663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).