tert-butyl ethynyl hydrogen phosphate

C6H11O4P — CID 175106066

IUPACtert-butyl ethynyl hydrogen phosphate
SMILESC#COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C6H11O4P/c1-5-9-11(7,8)10-6(2,3)4/h1H,2-4H3,(H,7,8)
InChIKeyDIZDXPJKMDNDLG-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl ethynyl hydrogen phosphate

tert-butyl ethynyl hydrogen phosphate (PubChem CID 175106066) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is tert-butyl ethynyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl ethynyl hydrogen phosphate
PubChem CID175106066
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Nametert-butyl ethynyl hydrogen phosphate
SMILESC#COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C6H11O4P/c1-5-9-11(7,8)10-6(2,3)4/h1H,2-4H3,(H,7,8)
InChIKeyDIZDXPJKMDNDLG-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131873404
CID 131873404
tert-butyl methoxy hydrogen phosphate
CID 172731458
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
chloro-hydroxy-[(2-methylpropan-2-yl)oxy]-sulfanylidene-λ5-phosphane
CID 150961079
tert-butyl 2-[2-[2-[2-[2-[2-[hydroxy(2-hydroxyethoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 165033493
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-(2-methylpropyl)phosphinic acid
CID 158213950
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129302859
N-acetyl-[(2-methylpropan-2-yl)oxy]phosphonamidic acid
CID 146414807
ethyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 139581745
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702

Frequently Asked Questions

What is the IUPAC name of tert-butyl ethynyl hydrogen phosphate?
The IUPAC name of tert-butyl ethynyl hydrogen phosphate (CID 175106066) is tert-butyl ethynyl hydrogen phosphate.
What is the SMILES notation for tert-butyl ethynyl hydrogen phosphate?
The canonical SMILES for tert-butyl ethynyl hydrogen phosphate is C#COP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl ethynyl hydrogen phosphate?
The InChIKey is DIZDXPJKMDNDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-5-9-11(7,8)10-6(2,3)4/h1H,2-4H3,(H,7,8).
What are the key properties of tert-butyl ethynyl hydrogen phosphate?
tert-butyl ethynyl hydrogen phosphate has a molecular weight of 178.12 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl ethynyl hydrogen phosphate is sourced from PubChem (CID 175106066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).