(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate

C5H13O5P — CID 21409654

IUPAC(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(CO)COP(=O)(O)O
InChIInChI=1S/C5H13O5P/c1-5(2,3-6)4-10-11(7,8)9/h6H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyHEORQRHVQJVWEH-UHFFFAOYSA-N
MW184.13 g/mol
LogP0.11
Rot. Bonds4

About (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate

(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate (PubChem CID 21409654) has the molecular formula C5H13O5P and a molecular weight of 184.13 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
PubChem CID21409654
Molecular FormulaC5H13O5P
Molecular Weight184.13 g/mol
Exact Mass184.05
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(CO)COP(=O)(O)O
InChIInChI=1S/C5H13O5P/c1-5(2,3-6)4-10-11(7,8)9/h6H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyHEORQRHVQJVWEH-UHFFFAOYSA-N
XLogP0.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate (CID 21409654) is (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate is CC(C)(CO)COP(=O)(O)O.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
The InChIKey is HEORQRHVQJVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O5P/c1-5(2,3-6)4-10-11(7,8)9/h6H,3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate?
(3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate has a molecular weight of 184.13 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) dihydrogen phosphate is sourced from PubChem (CID 21409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).