1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride

C4H14Cl4 — CID 156895066

IUPAC1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[2H]CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10.4ClH/c1-3-4-2;;;;/h3-4H2,1-2H3;4*1H/i1D,2D3,3D2,4D2;;;;
InChIKeyZJFHMLZEODNPHV-RQYLSCTGSA-N
MW212.02 g/mol
LogP3.49
Rot. Bonds3

About 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride

1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride (PubChem CID 156895066) has the molecular formula C4H14Cl4 and a molecular weight of 212.02 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride
PubChem CID156895066
Molecular FormulaC4H14Cl4
Molecular Weight212.02 g/mol
Exact Mass210.04
IUPAC Name1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[2H]CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10.4ClH/c1-3-4-2;;;;/h3-4H2,1-2H3;4*1H/i1D,2D3,3D2,4D2;;;;
InChIKeyZJFHMLZEODNPHV-RQYLSCTGSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.02
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride?
The IUPAC name of 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride (CID 156895066) is 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride.
What is the SMILES notation for 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride?
The canonical SMILES for 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride is Cl.Cl.Cl.Cl.[2H]CC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride?
The InChIKey is ZJFHMLZEODNPHV-RQYLSCTGSA-N. The full InChI is InChI=1S/C4H10.4ClH/c1-3-4-2;;;;/h3-4H2,1-2H3;4*1H/i1D,2D3,3D2,4D2;;;;.
What are the key properties of 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride?
1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride has a molecular weight of 212.02 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4-octadeuteriobutane;tetrahydrochloride is sourced from PubChem (CID 156895066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).