(2-butoxy-1-chloroethenyl)phosphonic acid

C6H12ClO4P — CID 142772680

IUPAC(2-butoxy-1-chloroethenyl)phosphonic acid
SMILESCCCCOC=C(Cl)P(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-2-3-4-11-5-6(7)12(8,9)10/h5H,2-4H2,1H3,(H2,8,9,10)
InChIKeyMNBVIKITQMPNGB-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.02
Rot. Bonds5

About (2-butoxy-1-chloroethenyl)phosphonic acid

(2-butoxy-1-chloroethenyl)phosphonic acid (PubChem CID 142772680) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is (2-butoxy-1-chloroethenyl)phosphonic acid.

Molecular Properties

Compound Name(2-butoxy-1-chloroethenyl)phosphonic acid
PubChem CID142772680
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name(2-butoxy-1-chloroethenyl)phosphonic acid
SMILESCCCCOC=C(Cl)P(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-2-3-4-11-5-6(7)12(8,9)10/h5H,2-4H2,1H3,(H2,8,9,10)
InChIKeyMNBVIKITQMPNGB-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-butoxy-1-chloroethenyl)phosphonic acid?
The IUPAC name of (2-butoxy-1-chloroethenyl)phosphonic acid (CID 142772680) is (2-butoxy-1-chloroethenyl)phosphonic acid.
What is the SMILES notation for (2-butoxy-1-chloroethenyl)phosphonic acid?
The canonical SMILES for (2-butoxy-1-chloroethenyl)phosphonic acid is CCCCOC=C(Cl)P(=O)(O)O.
What is the InChIKey of (2-butoxy-1-chloroethenyl)phosphonic acid?
The InChIKey is MNBVIKITQMPNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-2-3-4-11-5-6(7)12(8,9)10/h5H,2-4H2,1H3,(H2,8,9,10).
What are the key properties of (2-butoxy-1-chloroethenyl)phosphonic acid?
(2-butoxy-1-chloroethenyl)phosphonic acid has a molecular weight of 214.58 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-1-chloroethenyl)phosphonic acid is sourced from PubChem (CID 142772680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).