methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate

C7H13O6P — CID 129384587

IUPACmethyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
SMILESC/C=C(/OP(=O)(OC)OC)C(=O)OC
InChIInChI=1S/C7H13O6P/c1-5-6(7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
InChIKeyPXQLFEYXIWJGLT-AATRIKPKSA-N
MW224.15 g/mol
LogP1.48
Rot. Bonds5

About methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate

methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate (PubChem CID 129384587) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
PubChem CID129384587
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Namemethyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
SMILESC/C=C(/OP(=O)(OC)OC)C(=O)OC
InChIInChI=1S/C7H13O6P/c1-5-6(7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
InChIKeyPXQLFEYXIWJGLT-AATRIKPKSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 51.48
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

acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544310
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
CID 5355863
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
methyl 2-carbamoyloxybut-2-enoate
CID 173435391
methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
CID 100982034
methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544311
dimethoxyphosphoryl (E)-4-oxobut-2-enoate
CID 173357059
3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid
CID 20980987
dimethyl oxalate
CID 11120
dimethoxyphosphoryl 2-aminoacetate
CID 150492348
[(E)-1-bromoprop-1-en-2-yl] dimethyl phosphate
CID 5371580
methyl (Z)-2-(3-methylbut-2-enoxy)but-2-enoate
CID 102021697

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate?
The IUPAC name of methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate (CID 129384587) is methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate is C/C=C(/OP(=O)(OC)OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate?
The InChIKey is PXQLFEYXIWJGLT-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13O6P/c1-5-6(7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+.
What are the key properties of methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate?
methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate has a molecular weight of 224.15 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 129384587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).