[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid

C6H16O4P2 — CID 59972216

IUPAC[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
SMILESCCC(CO)(CP)CP(=O)(O)O
InChIInChI=1S/C6H16O4P2/c1-2-6(3-7,4-11)5-12(8,9)10/h7H,2-5,11H2,1H3,(H2,8,9,10)
InChIKeyAPZMKSKLRFWIAK-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.43
Rot. Bonds5

About [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid

[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid (PubChem CID 59972216) has the molecular formula C6H16O4P2 and a molecular weight of 214.14 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
PubChem CID59972216
Molecular FormulaC6H16O4P2
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
SMILESCCC(CO)(CP)CP(=O)(O)O
InChIInChI=1S/C6H16O4P2/c1-2-6(3-7,4-11)5-12(8,9)10/h7H,2-5,11H2,1H3,(H2,8,9,10)
InChIKeyAPZMKSKLRFWIAK-UHFFFAOYSA-N
XLogP0.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
2,2-diethylhexylphosphonic acid;ethanol
CID 157236281
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-(bromomethyl)-2-ethylbutan-1-ol
CID 14105233
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
CID 87987203
CID 87987203
azanium;2,2-diethylbutan-1-ol;hydroxide
CID 161381888
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid?
The IUPAC name of [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid (CID 59972216) is [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid.
What is the SMILES notation for [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid?
The canonical SMILES for [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid is CCC(CO)(CP)CP(=O)(O)O.
What is the InChIKey of [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid?
The InChIKey is APZMKSKLRFWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16O4P2/c1-2-6(3-7,4-11)5-12(8,9)10/h7H,2-5,11H2,1H3,(H2,8,9,10).
What are the key properties of [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid?
[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid has a molecular weight of 214.14 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid is sourced from PubChem (CID 59972216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).