tert-butyl phosphonooxymethyl carbonate

C6H13O7P — CID 89472425

IUPACtert-butyl phosphonooxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-6(2,3)13-5(7)11-4-12-14(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeyYFKQPKLHIDTKOE-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.00
Rot. Bonds3

About tert-butyl phosphonooxymethyl carbonate

tert-butyl phosphonooxymethyl carbonate (PubChem CID 89472425) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is tert-butyl phosphonooxymethyl carbonate.

Molecular Properties

Compound Nametert-butyl phosphonooxymethyl carbonate
PubChem CID89472425
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Nametert-butyl phosphonooxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-6(2,3)13-5(7)11-4-12-14(8,9)10/h4H2,1-3H3,(H2,8,9,10)
InChIKeyYFKQPKLHIDTKOE-UHFFFAOYSA-N
XLogP1.00
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl phosphonooxymethyl carbonate
CID 175887543
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
tert-butyl iodooxymethyl carbonate
CID 118480207
bis[(2-methylpropan-2-yl)oxycarbonyl]phosphinic acid
CID 160701242
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
ditert-butyl oxalate;hydrazine
CID 88669499
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
2-bromoethyl tert-butyl carbonate
CID 165178852
phosphonooxymethyl 2-butyloctanoate
CID 155408275
2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid
CID 23393491

Frequently Asked Questions

What is the IUPAC name of tert-butyl phosphonooxymethyl carbonate?
The IUPAC name of tert-butyl phosphonooxymethyl carbonate (CID 89472425) is tert-butyl phosphonooxymethyl carbonate.
What is the SMILES notation for tert-butyl phosphonooxymethyl carbonate?
The canonical SMILES for tert-butyl phosphonooxymethyl carbonate is CC(C)(C)OC(=O)OCOP(=O)(O)O.
What is the InChIKey of tert-butyl phosphonooxymethyl carbonate?
The InChIKey is YFKQPKLHIDTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O7P/c1-6(2,3)13-5(7)11-4-12-14(8,9)10/h4H2,1-3H3,(H2,8,9,10).
What are the key properties of tert-butyl phosphonooxymethyl carbonate?
tert-butyl phosphonooxymethyl carbonate has a molecular weight of 228.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl phosphonooxymethyl carbonate is sourced from PubChem (CID 89472425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).