2,2-dimethylpropane-1,3-diol;dihydrochloride

C5H14Cl2O2 — CID 172807554

IUPAC2,2-dimethylpropane-1,3-diol;dihydrochloride
SMILESCC(C)(CO)CO.Cl.Cl
InChIInChI=1S/C5H12O2.2ClH/c1-5(2,3-6)4-7;;/h6-7H,3-4H2,1-2H3;2*1H
InChIKeyRSJIYWWDBDTEQN-UHFFFAOYSA-N
MW177.07 g/mol
LogP0.84
Rot. Bonds2

About 2,2-dimethylpropane-1,3-diol;dihydrochloride

2,2-dimethylpropane-1,3-diol;dihydrochloride (PubChem CID 172807554) has the molecular formula C5H14Cl2O2 and a molecular weight of 177.07 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;dihydrochloride
PubChem CID172807554
Molecular FormulaC5H14Cl2O2
Molecular Weight177.07 g/mol
Exact Mass176.04
IUPAC Name2,2-dimethylpropane-1,3-diol;dihydrochloride
SMILESCC(C)(CO)CO.Cl.Cl
InChIInChI=1S/C5H12O2.2ClH/c1-5(2,3-6)4-7;;/h6-7H,3-4H2,1-2H3;2*1H
InChIKeyRSJIYWWDBDTEQN-UHFFFAOYSA-N
XLogP0.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 162005939
CID 87364467
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benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2,2-dimethylpropane-1,3-diol;selenous acid
CID 88681450
2,2-dimethylpropane-1,3-diol;methoxyboronic acid
CID 175338700
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
(Z)-2,2,7,7-tetramethyloct-4-ene-1,8-diol
CID 102143435
3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 14512536
sodium;2,2-dimethylbutan-1-ol;hydride
CID 174392130
CID 6394316
CID 6394316
cyclohexylcyclohexane;2,2-dimethylpropane-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;dihydrochloride?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;dihydrochloride (CID 172807554) is 2,2-dimethylpropane-1,3-diol;dihydrochloride.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;dihydrochloride?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;dihydrochloride is CC(C)(CO)CO.Cl.Cl.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;dihydrochloride?
The InChIKey is RSJIYWWDBDTEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.2ClH/c1-5(2,3-6)4-7;;/h6-7H,3-4H2,1-2H3;2*1H.
What are the key properties of 2,2-dimethylpropane-1,3-diol;dihydrochloride?
2,2-dimethylpropane-1,3-diol;dihydrochloride has a molecular weight of 177.07 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;dihydrochloride is sourced from PubChem (CID 172807554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).