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

C8H13O6P — CID 46229101

IUPACdimethyl [(1Z)-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-SREVYHEPSA-N
MW236.16 g/mol
LogP1.62
Rot. Bonds4

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

dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate (PubChem CID 46229101) has the molecular formula C8H13O6P and a molecular weight of 236.16 g/mol. Its IUPAC name is dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate.

Molecular Properties

Compound Namedimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate
PubChem CID46229101
Molecular FormulaC8H13O6P
Molecular Weight236.16 g/mol
Exact Mass236.04
IUPAC Namedimethyl [(1Z)-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-SREVYHEPSA-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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Related Compounds

Cyclophostin
CID 9578246
(3R,8aS)-3-methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 92204752
Methyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2lambda5-dioxaphosphepine-6-carboxylate
CID 127035875
Tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2lambda5-dioxaphosphepine-6-carboxylate
CID 127036330
(E)-Dimethyl 1-(2-oxodihydrofuran-3(2H)-ylidene)ethylphosphate
CID 25137491
(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
CID 102079565
(3Z)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
CID 134995432
(3E)-3-(1-methoxypropylidene)oxolan-2-one
CID 14791701
3-methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 23513013
5-ethyl-3-oxo-3-propoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 71119738
5-methyl-3-oxo-3-pentoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 71119741
3-ethoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 71119748

Frequently Asked Questions

What is the IUPAC name of dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The IUPAC name of dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate (CID 46229101) is dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate.
What is the SMILES notation for dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The canonical SMILES for dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate is COP(=O)(OC)O/C(C)=C1/CCOC1=O.
What is the InChIKey of dimethyl [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
The InChIKey is XUMVWMVTRVLHEJ-SREVYHEPSA-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 [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate?
dimethyl [(1Z)-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 [(1Z)-1-(2-oxooxolan-3-ylidene)ethyl] phosphate is sourced from PubChem (CID 46229101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).