[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid

C8H17O5P — CID 88782698

IUPAC[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid
SMILESCC(C)COCCC(=O)CP(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-7(2)5-13-4-3-8(9)6-14(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyWHRGYIFNLGNVBN-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.80
Rot. Bonds7

About [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid

[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid (PubChem CID 88782698) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid
PubChem CID88782698
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid
SMILESCC(C)COCCC(=O)CP(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-7(2)5-13-4-3-8(9)6-14(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyWHRGYIFNLGNVBN-UHFFFAOYSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid?
The IUPAC name of [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid (CID 88782698) is [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid.
What is the SMILES notation for [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid?
The canonical SMILES for [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid is CC(C)COCCC(=O)CP(=O)(O)O.
What is the InChIKey of [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid?
The InChIKey is WHRGYIFNLGNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-7(2)5-13-4-3-8(9)6-14(10,11)12/h7H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid?
[4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)-2-oxobutyl]phosphonic acid is sourced from PubChem (CID 88782698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).