2-hydroxypropyl propan-2-yl hydrogen phosphate

C6H15O5P — CID 123558901

IUPAC2-hydroxypropyl propan-2-yl hydrogen phosphate
SMILESCC(O)COP(=O)(O)OC(C)C
InChIInChI=1S/C6H15O5P/c1-5(2)11-12(8,9)10-4-6(3)7/h5-7H,4H2,1-3H3,(H,8,9)
InChIKeyLUBRSDLALORDHQ-UHFFFAOYSA-N
MW198.15 g/mol
LogP0.91
Rot. Bonds5

About 2-hydroxypropyl propan-2-yl hydrogen phosphate

2-hydroxypropyl propan-2-yl hydrogen phosphate (PubChem CID 123558901) has the molecular formula C6H15O5P and a molecular weight of 198.15 g/mol. Its IUPAC name is 2-hydroxypropyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name2-hydroxypropyl propan-2-yl hydrogen phosphate
PubChem CID123558901
Molecular FormulaC6H15O5P
Molecular Weight198.15 g/mol
Exact Mass198.07
IUPAC Name2-hydroxypropyl propan-2-yl hydrogen phosphate
SMILESCC(O)COP(=O)(O)OC(C)C
InChIInChI=1S/C6H15O5P/c1-5(2)11-12(8,9)10-4-6(3)7/h5-7H,4H2,1-3H3,(H,8,9)
InChIKeyLUBRSDLALORDHQ-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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 2-hydroxypropyl propan-2-yl hydrogen phosphate?
The IUPAC name of 2-hydroxypropyl propan-2-yl hydrogen phosphate (CID 123558901) is 2-hydroxypropyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 2-hydroxypropyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 2-hydroxypropyl propan-2-yl hydrogen phosphate is CC(O)COP(=O)(O)OC(C)C.
What is the InChIKey of 2-hydroxypropyl propan-2-yl hydrogen phosphate?
The InChIKey is LUBRSDLALORDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O5P/c1-5(2)11-12(8,9)10-4-6(3)7/h5-7H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-hydroxypropyl propan-2-yl hydrogen phosphate?
2-hydroxypropyl propan-2-yl hydrogen phosphate has a molecular weight of 198.15 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 123558901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).