(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate

C4H9O6P — CID 90769020

IUPAC(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
SMILESCC(O)(C=O)COP(=O)(O)O
InChIInChI=1S/C4H9O6P/c1-4(6,2-5)3-10-11(7,8)9/h2,6H,3H2,1H3,(H2,7,8,9)
InChIKeyTUMNELWMVFRBFN-UHFFFAOYSA-N
MW184.08 g/mol
LogP-0.95
Rot. Bonds4

About (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate

(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate (PubChem CID 90769020) has the molecular formula C4H9O6P and a molecular weight of 184.08 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
PubChem CID90769020
Molecular FormulaC4H9O6P
Molecular Weight184.08 g/mol
Exact Mass184.01
IUPAC Name(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
SMILESCC(O)(C=O)COP(=O)(O)O
InChIInChI=1S/C4H9O6P/c1-4(6,2-5)3-10-11(7,8)9/h2,6H,3H2,1H3,(H2,7,8,9)
InChIKeyTUMNELWMVFRBFN-UHFFFAOYSA-N
XLogP-0.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.08
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate?
The IUPAC name of (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate (CID 90769020) is (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate?
The canonical SMILES for (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate is CC(O)(C=O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate?
The InChIKey is TUMNELWMVFRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O6P/c1-4(6,2-5)3-10-11(7,8)9/h2,6H,3H2,1H3,(H2,7,8,9).
What are the key properties of (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate?
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate has a molecular weight of 184.08 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate is sourced from PubChem (CID 90769020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).