2,2-dimethylpropane-1,3-diol;selenous acid

C5H14O5Se — CID 88681450

IUPAC2,2-dimethylpropane-1,3-diol;selenous acid
SMILESCC(C)(CO)CO.O=[Se](O)O
InChIInChI=1S/C5H12O2.H2O3Se/c1-5(2,3-6)4-7;1-4(2)3/h6-7H,3-4H2,1-2H3;(H2,1,2,3)
InChIKeyVIVYAKKVGPFWEA-UHFFFAOYSA-N
MW233.12 g/mol
LogP-1.62
Rot. Bonds2

About 2,2-dimethylpropane-1,3-diol;selenous acid

2,2-dimethylpropane-1,3-diol;selenous acid (PubChem CID 88681450) has the molecular formula C5H14O5Se and a molecular weight of 233.12 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;selenous acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;selenous acid
PubChem CID88681450
Molecular FormulaC5H14O5Se
Molecular Weight233.12 g/mol
Exact Mass234.00
IUPAC Name2,2-dimethylpropane-1,3-diol;selenous acid
SMILESCC(C)(CO)CO.O=[Se](O)O
InChIInChI=1S/C5H12O2.H2O3Se/c1-5(2,3-6)4-7;1-4(2)3/h6-7H,3-4H2,1-2H3;(H2,1,2,3)
InChIKeyVIVYAKKVGPFWEA-UHFFFAOYSA-N
XLogP-1.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;selenous acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;selenous acid (CID 88681450) is 2,2-dimethylpropane-1,3-diol;selenous acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;selenous acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;selenous acid is CC(C)(CO)CO.O=[Se](O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;selenous acid?
The InChIKey is VIVYAKKVGPFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.H2O3Se/c1-5(2,3-6)4-7;1-4(2)3/h6-7H,3-4H2,1-2H3;(H2,1,2,3).
What are the key properties of 2,2-dimethylpropane-1,3-diol;selenous acid?
2,2-dimethylpropane-1,3-diol;selenous acid has a molecular weight of 233.12 g/mol, XLogP of -1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;selenous acid is sourced from PubChem (CID 88681450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).