(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid

C8H17O7P — CID 146355896

IUPAC(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid
SMILESCOOC(=O)C(OC)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C8H17O7P/c1-7(2,3)8(13-4,16(10,11)12)6(9)15-14-5/h1-5H3,(H2,10,11,12)
InChIKeyFHGRAGVWGOMZAD-UHFFFAOYSA-N
MW256.19 g/mol
LogP0.66
Rot. Bonds4

About (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid

(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid (PubChem CID 146355896) has the molecular formula C8H17O7P and a molecular weight of 256.19 g/mol. Its IUPAC name is (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid
PubChem CID146355896
Molecular FormulaC8H17O7P
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid
SMILESCOOC(=O)C(OC)(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C8H17O7P/c1-7(2,3)8(13-4,16(10,11)12)6(9)15-14-5/h1-5H3,(H2,10,11,12)
InChIKeyFHGRAGVWGOMZAD-UHFFFAOYSA-N
XLogP0.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-amino-2-methylpropaneperoxoate;hydrochloride
CID 175031263
(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
CID 154585130
methoxy hydrogen carbonate
CID 19018247
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
methyl 2-methoxy-2-methylhexaneperoxoate
CID 174751115
(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
CID 19690456
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
CID 54412153
2-methoxypropan-2-yloxy(methyl)phosphinic acid
CID 23387602
(5-methoxy-2,4,4-trimethyl-3-oxopentan-2-yl)phosphonic acid
CID 88785162

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid?
The IUPAC name of (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid (CID 146355896) is (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid.
What is the SMILES notation for (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid?
The canonical SMILES for (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid is COOC(=O)C(OC)(C(C)(C)C)P(=O)(O)O.
What is the InChIKey of (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid?
The InChIKey is FHGRAGVWGOMZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O7P/c1-7(2,3)8(13-4,16(10,11)12)6(9)15-14-5/h1-5H3,(H2,10,11,12).
What are the key properties of (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid?
(2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid has a molecular weight of 256.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3,3-dimethyl-1-methylperoxy-1-oxobutan-2-yl)phosphonic acid is sourced from PubChem (CID 146355896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).