2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid

C7H19O6P — CID 89315364

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
SMILESCCC(CO)(CO)CO.CP(=O)(O)O
InChIInChI=1S/C6H14O3.CH5O3P/c1-2-6(3-7,4-8)5-9;1-5(2,3)4/h7-9H,2-5H2,1H3;1H3,(H2,2,3,4)
InChIKeyQBFJPUDWUOIVMS-UHFFFAOYSA-N
MW230.20 g/mol
LogP-0.85
Rot. Bonds4

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid (PubChem CID 89315364) has the molecular formula C7H19O6P and a molecular weight of 230.20 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
PubChem CID89315364
Molecular FormulaC7H19O6P
Molecular Weight230.20 g/mol
Exact Mass230.09
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
SMILESCCC(CO)(CO)CO.CP(=O)(O)O
InChIInChI=1S/C6H14O3.CH5O3P/c1-2-6(3-7,4-8)5-9;1-5(2,3)4/h7-9H,2-5H2,1H3;1H3,(H2,2,3,4)
InChIKeyQBFJPUDWUOIVMS-UHFFFAOYSA-N
XLogP-0.85
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
CID 87987203
CID 87987203
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
CID 174496072
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
CID 59972216
2-(bromomethyl)-2-ethylbutan-1-ol
CID 14105233

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid (CID 89315364) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid is CCC(CO)(CO)CO.CP(=O)(O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid?
The InChIKey is QBFJPUDWUOIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.CH5O3P/c1-2-6(3-7,4-8)5-9;1-5(2,3)4/h7-9H,2-5H2,1H3;1H3,(H2,2,3,4).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid has a molecular weight of 230.20 g/mol, XLogP of -0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid is sourced from PubChem (CID 89315364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).