prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate

C9H15O4P — CID 152629296

IUPACprop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate
SMILESC#CCOC(=O)COCCP(C)(C)=O
InChIInChI=1S/C9H15O4P/c1-4-5-13-9(10)8-12-6-7-14(2,3)11/h1H,5-8H2,2-3H3
InChIKeyZDELMEKOWKQFQP-UHFFFAOYSA-N
MW218.19 g/mol
LogP0.80
Rot. Bonds6

About prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate

prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate (PubChem CID 152629296) has the molecular formula C9H15O4P and a molecular weight of 218.19 g/mol. Its IUPAC name is prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate
PubChem CID152629296
Molecular FormulaC9H15O4P
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Nameprop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate
SMILESC#CCOC(=O)COCCP(C)(C)=O
InChIInChI=1S/C9H15O4P/c1-4-5-13-9(10)8-12-6-7-14(2,3)11/h1H,5-8H2,2-3H3
InChIKeyZDELMEKOWKQFQP-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate?
The IUPAC name of prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate (CID 152629296) is prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate.
What is the SMILES notation for prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate?
The canonical SMILES for prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate is C#CCOC(=O)COCCP(C)(C)=O.
What is the InChIKey of prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate?
The InChIKey is ZDELMEKOWKQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4P/c1-4-5-13-9(10)8-12-6-7-14(2,3)11/h1H,5-8H2,2-3H3.
What are the key properties of prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate?
prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate has a molecular weight of 218.19 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(2-dimethylphosphorylethoxy)acetate is sourced from PubChem (CID 152629296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).