3-carbonochloridoylpentan-3-ylphosphonic acid

C6H12ClO4P — CID 22349208

IUPAC3-carbonochloridoylpentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)Cl)P(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-3-6(4-2,5(7)8)12(9,10)11/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyVGONKXQHDDBBMO-UHFFFAOYSA-N
MW214.58 g/mol
LogP1.49
Rot. Bonds4

About 3-carbonochloridoylpentan-3-ylphosphonic acid

3-carbonochloridoylpentan-3-ylphosphonic acid (PubChem CID 22349208) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 3-carbonochloridoylpentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-carbonochloridoylpentan-3-ylphosphonic acid
PubChem CID22349208
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name3-carbonochloridoylpentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)Cl)P(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-3-6(4-2,5(7)8)12(9,10)11/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyVGONKXQHDDBBMO-UHFFFAOYSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoylpentan-3-ylphosphonic acid?
The IUPAC name of 3-carbonochloridoylpentan-3-ylphosphonic acid (CID 22349208) is 3-carbonochloridoylpentan-3-ylphosphonic acid.
What is the SMILES notation for 3-carbonochloridoylpentan-3-ylphosphonic acid?
The canonical SMILES for 3-carbonochloridoylpentan-3-ylphosphonic acid is CCC(CC)(C(=O)Cl)P(=O)(O)O.
What is the InChIKey of 3-carbonochloridoylpentan-3-ylphosphonic acid?
The InChIKey is VGONKXQHDDBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-3-6(4-2,5(7)8)12(9,10)11/h3-4H2,1-2H3,(H2,9,10,11).
What are the key properties of 3-carbonochloridoylpentan-3-ylphosphonic acid?
3-carbonochloridoylpentan-3-ylphosphonic acid has a molecular weight of 214.58 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoylpentan-3-ylphosphonic acid is sourced from PubChem (CID 22349208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).