(2-tert-butylperoxy-2-oxoethyl)phosphonic acid

C6H13O6P — CID 71396047

IUPAC(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
SMILESCC(C)(C)OOC(=O)CP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-6(2,3)12-11-5(7)4-13(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeyRGUCGKRFRVVWLF-UHFFFAOYSA-N
MW212.14 g/mol
LogP0.44
Rot. Bonds3

About (2-tert-butylperoxy-2-oxoethyl)phosphonic acid

(2-tert-butylperoxy-2-oxoethyl)phosphonic acid (PubChem CID 71396047) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is (2-tert-butylperoxy-2-oxoethyl)phosphonic acid.

Molecular Properties

Compound Name(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
PubChem CID71396047
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Name(2-tert-butylperoxy-2-oxoethyl)phosphonic acid
SMILESCC(C)(C)OOC(=O)CP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-6(2,3)12-11-5(7)4-13(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeyRGUCGKRFRVVWLF-UHFFFAOYSA-N
XLogP0.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 50.44
H-Bond Donors ≤ 52
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

butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 87066053
CID 102504772
CID 102504772
ditert-butyl dodecanediperoxoate
CID 56843822
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]phosphonic acid
CID 58473369
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
2-phosphonoethaneperoxoic acid
CID 87971374
tert-butyl 3,3,5-trimethylhexaneperoxoate
CID 18963177
tert-butyl 2-[2-[2-[2-(2-tert-butylperoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethaneperoxoate
CID 139692789
CID 172713321
CID 172713321
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl 3-carbonochloridoyloxypropaneperoxoate
CID 20559661

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylperoxy-2-oxoethyl)phosphonic acid?
The IUPAC name of (2-tert-butylperoxy-2-oxoethyl)phosphonic acid (CID 71396047) is (2-tert-butylperoxy-2-oxoethyl)phosphonic acid.
What is the SMILES notation for (2-tert-butylperoxy-2-oxoethyl)phosphonic acid?
The canonical SMILES for (2-tert-butylperoxy-2-oxoethyl)phosphonic acid is CC(C)(C)OOC(=O)CP(=O)(O)O.
What is the InChIKey of (2-tert-butylperoxy-2-oxoethyl)phosphonic acid?
The InChIKey is RGUCGKRFRVVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c1-6(2,3)12-11-5(7)4-13(8,9)10/h4H2,1-3H3,(H2,8,9,10).
What are the key properties of (2-tert-butylperoxy-2-oxoethyl)phosphonic acid?
(2-tert-butylperoxy-2-oxoethyl)phosphonic acid has a molecular weight of 212.14 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylperoxy-2-oxoethyl)phosphonic acid is sourced from PubChem (CID 71396047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).