2-chlorobuta-1,3-dienylphosphonic acid

C4H6ClO3P — CID 54149522

IUPAC2-chlorobuta-1,3-dienylphosphonic acid
SMILESC=CC(Cl)=CP(=O)(O)O
InChIInChI=1S/C4H6ClO3P/c1-2-4(5)3-9(6,7)8/h2-3H,1H2,(H2,6,7,8)
InChIKeyOGTWBSIKKGENPC-UHFFFAOYSA-N
MW168.52 g/mol
LogP1.43
Rot. Bonds2

About 2-chlorobuta-1,3-dienylphosphonic acid

2-chlorobuta-1,3-dienylphosphonic acid (PubChem CID 54149522) has the molecular formula C4H6ClO3P and a molecular weight of 168.52 g/mol. Its IUPAC name is 2-chlorobuta-1,3-dienylphosphonic acid.

Molecular Properties

Compound Name2-chlorobuta-1,3-dienylphosphonic acid
PubChem CID54149522
Molecular FormulaC4H6ClO3P
Molecular Weight168.52 g/mol
Exact Mass167.97
IUPAC Name2-chlorobuta-1,3-dienylphosphonic acid
SMILESC=CC(Cl)=CP(=O)(O)O
InChIInChI=1S/C4H6ClO3P/c1-2-4(5)3-9(6,7)8/h2-3H,1H2,(H2,6,7,8)
InChIKeyOGTWBSIKKGENPC-UHFFFAOYSA-N
XLogP1.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobuta-1,3-dienylphosphonic acid?
The IUPAC name of 2-chlorobuta-1,3-dienylphosphonic acid (CID 54149522) is 2-chlorobuta-1,3-dienylphosphonic acid.
What is the SMILES notation for 2-chlorobuta-1,3-dienylphosphonic acid?
The canonical SMILES for 2-chlorobuta-1,3-dienylphosphonic acid is C=CC(Cl)=CP(=O)(O)O.
What is the InChIKey of 2-chlorobuta-1,3-dienylphosphonic acid?
The InChIKey is OGTWBSIKKGENPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClO3P/c1-2-4(5)3-9(6,7)8/h2-3H,1H2,(H2,6,7,8).
What are the key properties of 2-chlorobuta-1,3-dienylphosphonic acid?
2-chlorobuta-1,3-dienylphosphonic acid has a molecular weight of 168.52 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobuta-1,3-dienylphosphonic acid is sourced from PubChem (CID 54149522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).