bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid

C11H29O9P — CID 158046425

IUPACbis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid
SMILESCC(CO)(CO)CO.CC(CO)(CO)CO.CP(=O)(O)O
InChIInChI=1S/2C5H12O3.CH5O3P/c2*1-5(2-6,3-7)4-8;1-5(2,3)4/h2*6-8H,2-4H2,1H3;1H3,(H2,2,3,4)
InChIKeyFIYSEMBQFLJSCS-UHFFFAOYSA-N
MW336.32 g/mol
LogP-2.27
Rot. Bonds6

About bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid

bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid (PubChem CID 158046425) has the molecular formula C11H29O9P and a molecular weight of 336.32 g/mol. Its IUPAC name is bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid.

Molecular Properties

Compound Namebis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid
PubChem CID158046425
Molecular FormulaC11H29O9P
Molecular Weight336.32 g/mol
Exact Mass336.15
IUPAC Namebis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid
SMILESCC(CO)(CO)CO.CC(CO)(CO)CO.CP(=O)(O)O
InChIInChI=1S/2C5H12O3.CH5O3P/c2*1-5(2-6,3-7)4-8;1-5(2,3)4/h2*6-8H,2-4H2,1H3;1H3,(H2,2,3,4)
InChIKeyFIYSEMBQFLJSCS-UHFFFAOYSA-N
XLogP-2.27
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
azane;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 88666778
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-selenidophosphinic acid
CID 22392374
carbanide;2-(hydroxymethyl)-2-methylpropane-1,3-diol;methanol;titanium;titanium(3+)
CID 20682178
methylphosphonic acid;uranium
CID 174844261
methylphosphonic acid;dihydrochloride
CID 87344491
(2-amino-1-hydroxypropan-2-yl)phosphonic acid
CID 22262973
sodium;carbanide;methylphosphonic acid
CID 157106296
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651
ethoxyethane;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 21464807

Frequently Asked Questions

What is the IUPAC name of bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid?
The IUPAC name of bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid (CID 158046425) is bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid.
What is the SMILES notation for bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid?
The canonical SMILES for bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid is CC(CO)(CO)CO.CC(CO)(CO)CO.CP(=O)(O)O.
What is the InChIKey of bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid?
The InChIKey is FIYSEMBQFLJSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O3.CH5O3P/c2*1-5(2-6,3-7)4-8;1-5(2,3)4/h2*6-8H,2-4H2,1H3;1H3,(H2,2,3,4).
What are the key properties of bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid?
bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid has a molecular weight of 336.32 g/mol, XLogP of -2.27, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(hydroxymethyl)-2-methylpropane-1,3-diol);methylphosphonic acid is sourced from PubChem (CID 158046425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).