4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate

C11H12O7 — CID 87630975

IUPAC4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)OC
InChIInChI=1S/C11H12O7/c1-3-17-9(13)5-7-11(15)18-10(14)6-4-8(12)16-2/h4-7H,3H2,1-2H3/b6-4-,7-5-
InChIKeyLDEAYJACAAGWOA-PEPZGXQESA-N
MW256.21 g/mol
LogP-0.10
Rot. Bonds5

About 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 87630975) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID87630975
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)OC
InChIInChI=1S/C11H12O7/c1-3-17-9(13)5-7-11(15)18-10(14)6-4-8(12)16-2/h4-7H,3H2,1-2H3/b6-4-,7-5-
InChIKeyLDEAYJACAAGWOA-PEPZGXQESA-N
XLogP-0.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate with MolForge

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Related Compounds

6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
CID 146540945
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-pent-2-enoate
CID 11332473
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate (CID 87630975) is 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)OC.
What is the InChIKey of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is LDEAYJACAAGWOA-PEPZGXQESA-N. The full InChI is InChI=1S/C11H12O7/c1-3-17-9(13)5-7-11(15)18-10(14)6-4-8(12)16-2/h4-7H,3H2,1-2H3/b6-4-,7-5-.
What are the key properties of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 256.21 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 87630975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).