(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid

C8H17O5P — CID 87358725

IUPAC(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
SMILESCCOC(=O)C(C)(C)CCP(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-4-13-7(9)8(2,3)5-6-14(10,11)12/h4-6H2,1-3H3,(H2,10,11,12)
InChIKeyGLRXIQUHBQYJJA-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.14
Rot. Bonds5

About (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid

(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid (PubChem CID 87358725) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid.

Molecular Properties

Compound Name(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
PubChem CID87358725
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
SMILESCCOC(=O)C(C)(C)CCP(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-4-13-7(9)8(2,3)5-6-14(10,11)12/h4-6H2,1-3H3,(H2,10,11,12)
InChIKeyGLRXIQUHBQYJJA-UHFFFAOYSA-N
XLogP1.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.14
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

(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866
ethyl 2-methyl-2-[2-(methylamino)ethoxy]propanoate
CID 82353172
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The IUPAC name of (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid (CID 87358725) is (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid.
What is the SMILES notation for (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The canonical SMILES for (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid is CCOC(=O)C(C)(C)CCP(=O)(O)O.
What is the InChIKey of (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The InChIKey is GLRXIQUHBQYJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-4-13-7(9)8(2,3)5-6-14(10,11)12/h4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid is sourced from PubChem (CID 87358725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).