chloroform;ethanol;ethoxycarbonyl ethyl carbonate

C9H17Cl3O6 — CID 159854698

IUPACchloroform;ethanol;ethoxycarbonyl ethyl carbonate
SMILESCCO.CCOC(=O)OC(=O)OCC.ClC(Cl)Cl
InChIInChI=1S/C6H10O5.C2H6O.CHCl3/c1-3-9-5(7)11-6(8)10-4-2;1-2-3;2-1(3)4/h3-4H2,1-2H3;3H,2H2,1H3;1H
InChIKeyNQJLCOXMFVLMTK-UHFFFAOYSA-N
MW327.59 g/mol
LogP3.30
Rot. Bonds2

About chloroform;ethanol;ethoxycarbonyl ethyl carbonate

chloroform;ethanol;ethoxycarbonyl ethyl carbonate (PubChem CID 159854698) has the molecular formula C9H17Cl3O6 and a molecular weight of 327.59 g/mol. Its IUPAC name is chloroform;ethanol;ethoxycarbonyl ethyl carbonate.

Molecular Properties

Compound Namechloroform;ethanol;ethoxycarbonyl ethyl carbonate
PubChem CID159854698
Molecular FormulaC9H17Cl3O6
Molecular Weight327.59 g/mol
Exact Mass326.01
IUPAC Namechloroform;ethanol;ethoxycarbonyl ethyl carbonate
SMILESCCO.CCOC(=O)OC(=O)OCC.ClC(Cl)Cl
InChIInChI=1S/C6H10O5.C2H6O.CHCl3/c1-3-9-5(7)11-6(8)10-4-2;1-2-3;2-1(3)4/h3-4H2,1-2H3;3H,2H2,1H3;1H
InChIKeyNQJLCOXMFVLMTK-UHFFFAOYSA-N
XLogP3.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;ethanol;ethoxycarbonyl ethyl carbonate?
The IUPAC name of chloroform;ethanol;ethoxycarbonyl ethyl carbonate (CID 159854698) is chloroform;ethanol;ethoxycarbonyl ethyl carbonate.
What is the SMILES notation for chloroform;ethanol;ethoxycarbonyl ethyl carbonate?
The canonical SMILES for chloroform;ethanol;ethoxycarbonyl ethyl carbonate is CCO.CCOC(=O)OC(=O)OCC.ClC(Cl)Cl.
What is the InChIKey of chloroform;ethanol;ethoxycarbonyl ethyl carbonate?
The InChIKey is NQJLCOXMFVLMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5.C2H6O.CHCl3/c1-3-9-5(7)11-6(8)10-4-2;1-2-3;2-1(3)4/h3-4H2,1-2H3;3H,2H2,1H3;1H.
What are the key properties of chloroform;ethanol;ethoxycarbonyl ethyl carbonate?
chloroform;ethanol;ethoxycarbonyl ethyl carbonate has a molecular weight of 327.59 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;ethanol;ethoxycarbonyl ethyl carbonate is sourced from PubChem (CID 159854698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).