3,3-diethyl-2-phosphonopentanoic acid

C9H19O5P — CID 57207691

IUPAC3,3-diethyl-2-phosphonopentanoic acid
SMILESCCC(CC)(CC)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-4-9(5-2,6-3)7(8(10)11)15(12,13)14/h7H,4-6H2,1-3H3,(H,10,11)(H2,12,13,14)
InChIKeyLQLCRMCSHBOJRE-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.83
Rot. Bonds6

About 3,3-diethyl-2-phosphonopentanoic acid

3,3-diethyl-2-phosphonopentanoic acid (PubChem CID 57207691) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is 3,3-diethyl-2-phosphonopentanoic acid.

Molecular Properties

Compound Name3,3-diethyl-2-phosphonopentanoic acid
PubChem CID57207691
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name3,3-diethyl-2-phosphonopentanoic acid
SMILESCCC(CC)(CC)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-4-9(5-2,6-3)7(8(10)11)15(12,13)14/h7H,4-6H2,1-3H3,(H,10,11)(H2,12,13,14)
InChIKeyLQLCRMCSHBOJRE-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-diethyl-2-phosphonopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-phosphonopentanoic acid?
The IUPAC name of 3,3-diethyl-2-phosphonopentanoic acid (CID 57207691) is 3,3-diethyl-2-phosphonopentanoic acid.
What is the SMILES notation for 3,3-diethyl-2-phosphonopentanoic acid?
The canonical SMILES for 3,3-diethyl-2-phosphonopentanoic acid is CCC(CC)(CC)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 3,3-diethyl-2-phosphonopentanoic acid?
The InChIKey is LQLCRMCSHBOJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-4-9(5-2,6-3)7(8(10)11)15(12,13)14/h7H,4-6H2,1-3H3,(H,10,11)(H2,12,13,14).
What are the key properties of 3,3-diethyl-2-phosphonopentanoic acid?
3,3-diethyl-2-phosphonopentanoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-phosphonopentanoic acid is sourced from PubChem (CID 57207691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).