2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid

C11H24O6 — CID 175452511

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C6H12O2.C5H12O4/c1-4-6(2,3)5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3,(H,7,8);6-9H,1-4H2
InChIKeyKDBFRMXLKHITNU-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.55
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid (PubChem CID 175452511) has the molecular formula C11H24O6 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
PubChem CID175452511
Molecular FormulaC11H24O6
Molecular Weight252.31 g/mol
Exact Mass252.16
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C6H12O2.C5H12O4/c1-4-6(2,3)5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3,(H,7,8);6-9H,1-4H2
InChIKeyKDBFRMXLKHITNU-UHFFFAOYSA-N
XLogP-0.55
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylbutanoic acid;methane
CID 159782886
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2,2-dimethylbutanoic acid;ethane;2-methyl-2-methylpropane;propanoic acid
CID 159487668
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2,2-dimethylpropanoic acid
CID 79624482
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid (CID 175452511) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid?
The InChIKey is KDBFRMXLKHITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H12O4/c1-4-6(2,3)5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3,(H,7,8);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid has a molecular weight of 252.31 g/mol, XLogP of -0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid is sourced from PubChem (CID 175452511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).