dimethylphosphoryl 2-methylpropanoate

C6H13O3P — CID 87754367

IUPACdimethylphosphoryl 2-methylpropanoate
SMILESCC(C)C(=O)OP(C)(C)=O
InChIInChI=1S/C6H13O3P/c1-5(2)6(7)9-10(3,4)8/h5H,1-4H3
InChIKeyPKIYMGROBMLYCG-UHFFFAOYSA-N
MW164.14 g/mol
LogP1.72
Rot. Bonds2

About dimethylphosphoryl 2-methylpropanoate

dimethylphosphoryl 2-methylpropanoate (PubChem CID 87754367) has the molecular formula C6H13O3P and a molecular weight of 164.14 g/mol. Its IUPAC name is dimethylphosphoryl 2-methylpropanoate.

Molecular Properties

Compound Namedimethylphosphoryl 2-methylpropanoate
PubChem CID87754367
Molecular FormulaC6H13O3P
Molecular Weight164.14 g/mol
Exact Mass164.06
IUPAC Namedimethylphosphoryl 2-methylpropanoate
SMILESCC(C)C(=O)OP(C)(C)=O
InChIInChI=1S/C6H13O3P/c1-5(2)6(7)9-10(3,4)8/h5H,1-4H3
InChIKeyPKIYMGROBMLYCG-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylphosphoryl 2-methylpropanoate?
The IUPAC name of dimethylphosphoryl 2-methylpropanoate (CID 87754367) is dimethylphosphoryl 2-methylpropanoate.
What is the SMILES notation for dimethylphosphoryl 2-methylpropanoate?
The canonical SMILES for dimethylphosphoryl 2-methylpropanoate is CC(C)C(=O)OP(C)(C)=O.
What is the InChIKey of dimethylphosphoryl 2-methylpropanoate?
The InChIKey is PKIYMGROBMLYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3P/c1-5(2)6(7)9-10(3,4)8/h5H,1-4H3.
What are the key properties of dimethylphosphoryl 2-methylpropanoate?
dimethylphosphoryl 2-methylpropanoate has a molecular weight of 164.14 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphoryl 2-methylpropanoate is sourced from PubChem (CID 87754367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).