1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate

C10H11NO5 — CID 163920216

IUPAC1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
SMILESC/C=C/COC(=O)C(=O)C(C#N)C(=O)OC
InChIInChI=1S/C10H11NO5/c1-3-4-5-16-10(14)8(12)7(6-11)9(13)15-2/h3-4,7H,5H2,1-2H3/b4-3+
InChIKeyQZUBJMOKMVDMJH-ONEGZZNKSA-N
MW225.20 g/mol
LogP-0.01
Rot. Bonds5

About 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate

1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate (PubChem CID 163920216) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
PubChem CID163920216
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
SMILESC/C=C/COC(=O)C(=O)C(C#N)C(=O)OC
InChIInChI=1S/C10H11NO5/c1-3-4-5-16-10(14)8(12)7(6-11)9(13)15-2/h3-4,7H,5H2,1-2H3/b4-3+
InChIKeyQZUBJMOKMVDMJH-ONEGZZNKSA-N
XLogP-0.01
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyano-6-methoxy-4,6-dioxohexanoic acid
CID 14913968
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
CID 81092651
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
methyl 2,2-dicyanoacetate
CID 10931428
1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
CID 175499446
but-2-enyl 2-methylbutanoate
CID 3024251
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate (CID 163920216) is 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate is C/C=C/COC(=O)C(=O)C(C#N)C(=O)OC.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate?
The InChIKey is QZUBJMOKMVDMJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11NO5/c1-3-4-5-16-10(14)8(12)7(6-11)9(13)15-2/h3-4,7H,5H2,1-2H3/b4-3+.
What are the key properties of 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate?
1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate has a molecular weight of 225.20 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate is sourced from PubChem (CID 163920216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).