phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate

C6H13O5P — CID 87655278

IUPACphosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
SMILESO=C(CC(CO)(CO)CO)OP
InChIInChI=1S/C6H13O5P/c7-2-6(3-8,4-9)1-5(10)11-12/h7-9H,1-4,12H2
InChIKeyCQCBRCNMHUTINJ-UHFFFAOYSA-N
MW196.14 g/mol
LogP-1.33
Rot. Bonds5

About phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate

phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate (PubChem CID 87655278) has the molecular formula C6H13O5P and a molecular weight of 196.14 g/mol. Its IUPAC name is phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Namephosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
PubChem CID87655278
Molecular FormulaC6H13O5P
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Namephosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
SMILESO=C(CC(CO)(CO)CO)OP
InChIInChI=1S/C6H13O5P/c7-2-6(3-8,4-9)1-5(10)11-12/h7-9H,1-4,12H2
InChIKeyCQCBRCNMHUTINJ-UHFFFAOYSA-N
XLogP-1.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphanyl 2-hydroxyacetate
CID 58716328
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
phosphanyl 2-[methyl-(2-oxo-2-phosphanyloxyethyl)amino]acetate
CID 59391458
[2-amino-2-(hydroxymethyl)butyl] phosphanyl carbonate
CID 21044907
4-hydroxy-3,3-bis(hydroxymethyl)butanoic acid;3-sulfanylpropanoic acid
CID 162054607
1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
CID 58363735

Frequently Asked Questions

What is the IUPAC name of phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The IUPAC name of phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate (CID 87655278) is phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate.
What is the SMILES notation for phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The canonical SMILES for phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate is O=C(CC(CO)(CO)CO)OP.
What is the InChIKey of phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The InChIKey is CQCBRCNMHUTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O5P/c7-2-6(3-8,4-9)1-5(10)11-12/h7-9H,1-4,12H2.
What are the key properties of phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate has a molecular weight of 196.14 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 87655278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).