4-diethylphosphorylbutanoic acid

C8H17O3P — CID 23423428

IUPAC4-diethylphosphorylbutanoic acid
SMILESCCP(=O)(CC)CCCC(=O)O
InChIInChI=1S/C8H17O3P/c1-3-12(11,4-2)7-5-6-8(9)10/h3-7H2,1-2H3,(H,9,10)
InChIKeyQNHHCINCDCGBGR-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.25
Rot. Bonds6

About 4-diethylphosphorylbutanoic acid

4-diethylphosphorylbutanoic acid (PubChem CID 23423428) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 4-diethylphosphorylbutanoic acid.

Molecular Properties

Compound Name4-diethylphosphorylbutanoic acid
PubChem CID23423428
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name4-diethylphosphorylbutanoic acid
SMILESCCP(=O)(CC)CCCC(=O)O
InChIInChI=1S/C8H17O3P/c1-3-12(11,4-2)7-5-6-8(9)10/h3-7H2,1-2H3,(H,9,10)
InChIKeyQNHHCINCDCGBGR-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.25
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 4-diethylphosphorylbutanoic acid?
The IUPAC name of 4-diethylphosphorylbutanoic acid (CID 23423428) is 4-diethylphosphorylbutanoic acid.
What is the SMILES notation for 4-diethylphosphorylbutanoic acid?
The canonical SMILES for 4-diethylphosphorylbutanoic acid is CCP(=O)(CC)CCCC(=O)O.
What is the InChIKey of 4-diethylphosphorylbutanoic acid?
The InChIKey is QNHHCINCDCGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-3-12(11,4-2)7-5-6-8(9)10/h3-7H2,1-2H3,(H,9,10).
What are the key properties of 4-diethylphosphorylbutanoic acid?
4-diethylphosphorylbutanoic acid has a molecular weight of 192.19 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethylphosphorylbutanoic acid is sourced from PubChem (CID 23423428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).