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

C6H17BO5 — CID 175338700

IUPAC2,2-dimethylpropane-1,3-diol;methoxyboronic acid
SMILESCC(C)(CO)CO.COB(O)O
InChIInChI=1S/C5H12O2.CH5BO3/c1-5(2,3-6)4-7;1-5-2(3)4/h6-7H,3-4H2,1-2H3;3-4H,1H3
InChIKeyREPMTYARSXQBIL-UHFFFAOYSA-N
MW180.01 g/mol
LogP-1.40
Rot. Bonds3

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

2,2-dimethylpropane-1,3-diol;methoxyboronic acid (PubChem CID 175338700) has the molecular formula C6H17BO5 and a molecular weight of 180.01 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;methoxyboronic acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;methoxyboronic acid
PubChem CID175338700
Molecular FormulaC6H17BO5
Molecular Weight180.01 g/mol
Exact Mass180.12
IUPAC Name2,2-dimethylpropane-1,3-diol;methoxyboronic acid
SMILESCC(C)(CO)CO.COB(O)O
InChIInChI=1S/C5H12O2.CH5BO3/c1-5(2,3-6)4-7;1-5-2(3)4/h6-7H,3-4H2,1-2H3;3-4H,1H3
InChIKeyREPMTYARSXQBIL-UHFFFAOYSA-N
XLogP-1.40
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
CID 87364467
CID 87364467
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 14512536
2,2-dimethylpropane-1,3-diol;selenous acid
CID 88681450
boric acid;3-ethylperoxy-2,2-dimethylpropan-1-ol
CID 175109670
cyclohexylcyclohexane;2,2-dimethylpropane-1,3-diol
CID 67866109
3-methoxy-2,2-dimethylpropan-1-ol;phosphorous acid
CID 87707979
2-methoxy-2-methylpropane;2,2,2-trifluoroethanol
CID 156562872
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;methoxyboronic acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;methoxyboronic acid (CID 175338700) is 2,2-dimethylpropane-1,3-diol;methoxyboronic acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;methoxyboronic acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;methoxyboronic acid is CC(C)(CO)CO.COB(O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;methoxyboronic acid?
The InChIKey is REPMTYARSXQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.CH5BO3/c1-5(2,3-6)4-7;1-5-2(3)4/h6-7H,3-4H2,1-2H3;3-4H,1H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;methoxyboronic acid?
2,2-dimethylpropane-1,3-diol;methoxyboronic acid has a molecular weight of 180.01 g/mol, XLogP of -1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;methoxyboronic acid is sourced from PubChem (CID 175338700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).