(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid

C7H15O5P — CID 22616007

IUPAC(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
SMILESCCOC(=O)C(C)(CC)P(=O)(O)O
InChIInChI=1S/C7H15O5P/c1-4-7(3,13(9,10)11)6(8)12-5-2/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyWXZHWHAWVQBVEO-UHFFFAOYSA-N
MW210.17 g/mol
LogP0.90
Rot. Bonds4

About (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid

(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid (PubChem CID 22616007) has the molecular formula C7H15O5P and a molecular weight of 210.17 g/mol. Its IUPAC name is (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
PubChem CID22616007
Molecular FormulaC7H15O5P
Molecular Weight210.17 g/mol
Exact Mass210.07
IUPAC Name(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
SMILESCCOC(=O)C(C)(CC)P(=O)(O)O
InChIInChI=1S/C7H15O5P/c1-4-7(3,13(9,10)11)6(8)12-5-2/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyWXZHWHAWVQBVEO-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
CID 175079860
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
CID 54044871
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
CID 23462690
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid (CID 22616007) is (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid is CCOC(=O)C(C)(CC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid?
The InChIKey is WXZHWHAWVQBVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O5P/c1-4-7(3,13(9,10)11)6(8)12-5-2/h4-5H2,1-3H3,(H2,9,10,11).
What are the key properties of (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid?
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid has a molecular weight of 210.17 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid is sourced from PubChem (CID 22616007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).