3-dimethylphosphorylbutanoic acid

C6H13O3P — CID 87462878

IUPAC3-dimethylphosphorylbutanoic acid
SMILESCC(CC(=O)O)P(C)(C)=O
InChIInChI=1S/C6H13O3P/c1-5(4-6(7)8)10(2,3)9/h5H,4H2,1-3H3,(H,7,8)
InChIKeyOZGBQQYQOGADAH-UHFFFAOYSA-N
MW164.14 g/mol
LogP1.47
Rot. Bonds3

About 3-dimethylphosphorylbutanoic acid

3-dimethylphosphorylbutanoic acid (PubChem CID 87462878) has the molecular formula C6H13O3P and a molecular weight of 164.14 g/mol. Its IUPAC name is 3-dimethylphosphorylbutanoic acid.

Molecular Properties

Compound Name3-dimethylphosphorylbutanoic acid
PubChem CID87462878
Molecular FormulaC6H13O3P
Molecular Weight164.14 g/mol
Exact Mass164.06
IUPAC Name3-dimethylphosphorylbutanoic acid
SMILESCC(CC(=O)O)P(C)(C)=O
InChIInChI=1S/C6H13O3P/c1-5(4-6(7)8)10(2,3)9/h5H,4H2,1-3H3,(H,7,8)
InChIKeyOZGBQQYQOGADAH-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethylphosphorylbutanoic acid?
The IUPAC name of 3-dimethylphosphorylbutanoic acid (CID 87462878) is 3-dimethylphosphorylbutanoic acid.
What is the SMILES notation for 3-dimethylphosphorylbutanoic acid?
The canonical SMILES for 3-dimethylphosphorylbutanoic acid is CC(CC(=O)O)P(C)(C)=O.
What is the InChIKey of 3-dimethylphosphorylbutanoic acid?
The InChIKey is OZGBQQYQOGADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3P/c1-5(4-6(7)8)10(2,3)9/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of 3-dimethylphosphorylbutanoic acid?
3-dimethylphosphorylbutanoic acid has a molecular weight of 164.14 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylphosphorylbutanoic acid is sourced from PubChem (CID 87462878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).