2,2-bis(hydroxymethyl)butyl dihydrogen phosphate

C6H15O6P — CID 18755950

IUPAC2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
SMILESCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C6H15O6P/c1-2-6(3-7,4-8)5-12-13(9,10)11/h7-8H,2-5H2,1H3,(H2,9,10,11)
InChIKeyDKCXNLOTMIMVFB-UHFFFAOYSA-N
MW214.15 g/mol
LogP-0.52
Rot. Bonds6

About 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate

2,2-bis(hydroxymethyl)butyl dihydrogen phosphate (PubChem CID 18755950) has the molecular formula C6H15O6P and a molecular weight of 214.15 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
PubChem CID18755950
Molecular FormulaC6H15O6P
Molecular Weight214.15 g/mol
Exact Mass214.06
IUPAC Name2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
SMILESCCC(CO)(CO)COP(=O)(O)O
InChIInChI=1S/C6H15O6P/c1-2-6(3-7,4-8)5-12-13(9,10)11/h7-8H,2-5H2,1H3,(H2,9,10,11)
InChIKeyDKCXNLOTMIMVFB-UHFFFAOYSA-N
XLogP-0.52
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
CID 87966631
2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
CID 87965547
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174
[2-(hydroxymethyl)-2-(phosphanylmethyl)butyl]phosphonic acid
CID 59972216

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate (CID 18755950) is 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate is CCC(CO)(CO)COP(=O)(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate?
The InChIKey is DKCXNLOTMIMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O6P/c1-2-6(3-7,4-8)5-12-13(9,10)11/h7-8H,2-5H2,1H3,(H2,9,10,11).
What are the key properties of 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate?
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate has a molecular weight of 214.15 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl dihydrogen phosphate is sourced from PubChem (CID 18755950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).