dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate

C8H13O6P — CID 25137491

IUPACdimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate
SMILESCOP(=O)(OC)O/C(C)=C1\CCOC1=O
InChIInChI=1S/C8H13O6P/c1-6(7-4-5-13-8(7)9)14-15(10,11-2)12-3/h4-5H2,1-3H3/b7-6+
InChIKeyXUMVWMVTRVLHEJ-VOTSOKGWSA-N
MW236.16 g/mol
LogP1.62
Rot. Bonds4

About dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate

dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate (PubChem CID 25137491) has the molecular formula C8H13O6P and a molecular weight of 236.16 g/mol. Its IUPAC name is dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate.

Molecular Properties

Compound Namedimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate
PubChem CID25137491
Molecular FormulaC8H13O6P
Molecular Weight236.16 g/mol
Exact Mass236.04
IUPAC Namedimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate
SMILESCOP(=O)(OC)O/C(C)=C1\CCOC1=O
InChIInChI=1S/C8H13O6P/c1-6(7-4-5-13-8(7)9)14-15(10,11-2)12-3/h4-5H2,1-3H3/b7-6+
InChIKeyXUMVWMVTRVLHEJ-VOTSOKGWSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The IUPAC name of dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate (CID 25137491) is dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate.
What is the SMILES notation for dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The canonical SMILES for dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate is COP(=O)(OC)O/C(C)=C1\CCOC1=O.
What is the InChIKey of dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The InChIKey is XUMVWMVTRVLHEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13O6P/c1-6(7-4-5-13-8(7)9)14-15(10,11-2)12-3/h4-5H2,1-3H3/b7-6+.
What are the key properties of dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate has a molecular weight of 236.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl [(1E)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate is sourced from PubChem (CID 25137491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).