(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate

C6H15O5P — CID 18412887

IUPAC(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate
SMILESCOP(=O)(O)OCC(C)(C)CO
InChIInChI=1S/C6H15O5P/c1-6(2,4-7)5-11-12(8,9)10-3/h7H,4-5H2,1-3H3,(H,8,9)
InChIKeyRGUBSILPMYFEFS-UHFFFAOYSA-N
MW198.15 g/mol
LogP0.77
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate

(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate (PubChem CID 18412887) has the molecular formula C6H15O5P and a molecular weight of 198.15 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate
PubChem CID18412887
Molecular FormulaC6H15O5P
Molecular Weight198.15 g/mol
Exact Mass198.07
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate
SMILESCOP(=O)(O)OCC(C)(C)CO
InChIInChI=1S/C6H15O5P/c1-6(2,4-7)5-11-12(8,9)10-3/h7H,4-5H2,1-3H3,(H,8,9)
InChIKeyRGUBSILPMYFEFS-UHFFFAOYSA-N
XLogP0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate (CID 18412887) is (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate is COP(=O)(O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate?
The InChIKey is RGUBSILPMYFEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O5P/c1-6(2,4-7)5-11-12(8,9)10-3/h7H,4-5H2,1-3H3,(H,8,9).
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate?
(3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate has a molecular weight of 198.15 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) methyl hydrogen phosphate is sourced from PubChem (CID 18412887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).