tert-butyl methoxy hydrogen phosphate

C5H13O5P — CID 172731458

IUPACtert-butyl methoxy hydrogen phosphate
SMILESCOOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C5H13O5P/c1-5(2,3)9-11(6,7)10-8-4/h1-4H3,(H,6,7)
InChIKeyHVSLNBHNEKJCIU-UHFFFAOYSA-N
MW184.13 g/mol
LogP1.48
Rot. Bonds3

About tert-butyl methoxy hydrogen phosphate

tert-butyl methoxy hydrogen phosphate (PubChem CID 172731458) has the molecular formula C5H13O5P and a molecular weight of 184.13 g/mol. Its IUPAC name is tert-butyl methoxy hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl methoxy hydrogen phosphate
PubChem CID172731458
Molecular FormulaC5H13O5P
Molecular Weight184.13 g/mol
Exact Mass184.05
IUPAC Nametert-butyl methoxy hydrogen phosphate
SMILESCOOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C5H13O5P/c1-5(2,3)9-11(6,7)10-8-4/h1-4H3,(H,6,7)
InChIKeyHVSLNBHNEKJCIU-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 131873404
CID 131873404
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
tert-butyl ethynyl hydrogen phosphate
CID 175106066
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
2-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methylpropane
CID 87128310
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-(2-methylpropyl)phosphinic acid
CID 158213950
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129302859
ethyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 139581745
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium
CID 87733443
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
dimethoxy hydrogen phosphate;ethyl(trimethoxy)silane
CID 87439087

Frequently Asked Questions

What is the IUPAC name of tert-butyl methoxy hydrogen phosphate?
The IUPAC name of tert-butyl methoxy hydrogen phosphate (CID 172731458) is tert-butyl methoxy hydrogen phosphate.
What is the SMILES notation for tert-butyl methoxy hydrogen phosphate?
The canonical SMILES for tert-butyl methoxy hydrogen phosphate is COOP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl methoxy hydrogen phosphate?
The InChIKey is HVSLNBHNEKJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O5P/c1-5(2,3)9-11(6,7)10-8-4/h1-4H3,(H,6,7).
What are the key properties of tert-butyl methoxy hydrogen phosphate?
tert-butyl methoxy hydrogen phosphate has a molecular weight of 184.13 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl methoxy hydrogen phosphate is sourced from PubChem (CID 172731458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).