butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid

C8H16ClO3P — CID 173458856

IUPACbutan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid
SMILESCCC(C)OP(=O)(O)CC(C)=CCl
InChIInChI=1S/C8H16ClO3P/c1-4-8(3)12-13(10,11)6-7(2)5-9/h5,8H,4,6H2,1-3H3,(H,10,11)
InChIKeyDOALHJOMBSXHQE-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.13
Rot. Bonds5

About butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid

butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid (PubChem CID 173458856) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid
PubChem CID173458856
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Namebutan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid
SMILESCCC(C)OP(=O)(O)CC(C)=CCl
InChIInChI=1S/C8H16ClO3P/c1-4-8(3)12-13(10,11)6-7(2)5-9/h5,8H,4,6H2,1-3H3,(H,10,11)
InChIKeyDOALHJOMBSXHQE-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.13
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-(3-chloro-2-methylprop-2-enyl)phosphinic acid?
The IUPAC name of butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid (CID 173458856) is butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid?
The canonical SMILES for butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid is CCC(C)OP(=O)(O)CC(C)=CCl.
What is the InChIKey of butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid?
The InChIKey is DOALHJOMBSXHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-8(3)12-13(10,11)6-7(2)5-9/h5,8H,4,6H2,1-3H3,(H,10,11).
What are the key properties of butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid?
butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid has a molecular weight of 226.64 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-(3-chloro-2-methylprop-2-enyl)phosphinic acid is sourced from PubChem (CID 173458856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).