4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate

C13H14O9 — CID 123454763

IUPAC4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C13H14O9/c1-19-10(15)3-5-12(17)21-7-9(14)8-22-13(18)6-4-11(16)20-2/h3-6H,7-8H2,1-2H3
InChIKeyVBADQENQEPGBLJ-UHFFFAOYSA-N
MW314.25 g/mol
LogP-0.90
Rot. Bonds8

About 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate

4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate (PubChem CID 123454763) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
PubChem CID123454763
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Name4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C13H14O9/c1-19-10(15)3-5-12(17)21-7-9(14)8-22-13(18)6-4-11(16)20-2/h3-6H,7-8H2,1-2H3
InChIKeyVBADQENQEPGBLJ-UHFFFAOYSA-N
XLogP-0.90
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate with MolForge

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Related Compounds

CID 160615105
CID 160615105
4-O-[2-(2,2-dimethylpropanoyloxy)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 91552122
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] but-2-enedioate
CID 91372829
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
CID 46179361
4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529781
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707
4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 123792522

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate (CID 123454763) is 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCC(=O)COC(=O)C=CC(=O)OC.
What is the InChIKey of 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate?
The InChIKey is VBADQENQEPGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O9/c1-19-10(15)3-5-12(17)21-7-9(14)8-22-13(18)6-4-11(16)20-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate?
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate has a molecular weight of 314.25 g/mol, XLogP of -0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).