butan-2-yloxy(1-chloroethenyl)phosphinic acid

C6H12ClO3P — CID 88764748

IUPACbutan-2-yloxy(1-chloroethenyl)phosphinic acid
SMILESC=C(Cl)P(=O)(O)OC(C)CC
InChIInChI=1S/C6H12ClO3P/c1-4-5(2)10-11(8,9)6(3)7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyJUXKNXZJLIULTM-UHFFFAOYSA-N
MW198.59 g/mol
LogP2.70
Rot. Bonds4

About butan-2-yloxy(1-chloroethenyl)phosphinic acid

butan-2-yloxy(1-chloroethenyl)phosphinic acid (PubChem CID 88764748) has the molecular formula C6H12ClO3P and a molecular weight of 198.59 g/mol. Its IUPAC name is butan-2-yloxy(1-chloroethenyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy(1-chloroethenyl)phosphinic acid
PubChem CID88764748
Molecular FormulaC6H12ClO3P
Molecular Weight198.59 g/mol
Exact Mass198.02
IUPAC Namebutan-2-yloxy(1-chloroethenyl)phosphinic acid
SMILESC=C(Cl)P(=O)(O)OC(C)CC
InChIInChI=1S/C6H12ClO3P/c1-4-5(2)10-11(8,9)6(3)7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyJUXKNXZJLIULTM-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.59
LogP ≤ 52.70
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 butan-2-yloxy(1-chloroethenyl)phosphinic acid?
The IUPAC name of butan-2-yloxy(1-chloroethenyl)phosphinic acid (CID 88764748) is butan-2-yloxy(1-chloroethenyl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy(1-chloroethenyl)phosphinic acid?
The canonical SMILES for butan-2-yloxy(1-chloroethenyl)phosphinic acid is C=C(Cl)P(=O)(O)OC(C)CC.
What is the InChIKey of butan-2-yloxy(1-chloroethenyl)phosphinic acid?
The InChIKey is JUXKNXZJLIULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO3P/c1-4-5(2)10-11(8,9)6(3)7/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of butan-2-yloxy(1-chloroethenyl)phosphinic acid?
butan-2-yloxy(1-chloroethenyl)phosphinic acid has a molecular weight of 198.59 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(1-chloroethenyl)phosphinic acid is sourced from PubChem (CID 88764748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).