3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

C15H17N2O4+ — CID 135723746

IUPAC3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=C(C)CCOC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OC
InChIInChI=1S/C15H17N2O4/c1-11(2)8-9-21-15(19)12-6-4-5-7-13(12)17-16-10-14(18)20-3/h4-7,10H,1,8-9H2,2-3H3/q+1/b16-10?,17-13+
InChIKeyZTIMOFHPWBXNCS-IMWDWCNJSA-N
MW289.31 g/mol
LogP1.80
Rot. Bonds6

About 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (PubChem CID 135723746) has the molecular formula C15H17N2O4+ and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
PubChem CID135723746
Molecular FormulaC15H17N2O4+
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=C(C)CCOC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OC
InChIInChI=1S/C15H17N2O4/c1-11(2)8-9-21-15(19)12-6-4-5-7-13(12)17-16-10-14(18)20-3/h4-7,10H,1,8-9H2,2-3H3/q+1/b16-10?,17-13+
InChIKeyZTIMOFHPWBXNCS-IMWDWCNJSA-N
XLogP1.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (CID 135723746) is 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is C=C(C)CCOC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OC.
What is the InChIKey of 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is ZTIMOFHPWBXNCS-IMWDWCNJSA-N. The full InChI is InChI=1S/C15H17N2O4/c1-11(2)8-9-21-15(19)12-6-4-5-7-13(12)17-16-10-14(18)20-3/h4-7,10H,1,8-9H2,2-3H3/q+1/b16-10?,17-13+.
What are the key properties of 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135723746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).