methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate

C9H13NO2 — CID 122677621

IUPACmethyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate
SMILESC/N=C/C=C\C=C(/C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-8(9(11)12-3)6-4-5-7-10-2/h4-7H,1-3H3/b5-4-,8-6+,10-7+
InChIKeyUFINOYQOWGWREL-KRMUTCCGSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds3

About methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate

methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate (PubChem CID 122677621) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate
PubChem CID122677621
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate
SMILESC/N=C/C=C\C=C(/C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-8(9(11)12-3)6-4-5-7-10-2/h4-7H,1-3H3/b5-4-,8-6+,10-7+
InChIKeyUFINOYQOWGWREL-KRMUTCCGSA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate (CID 122677621) is methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate is C/N=C/C=C\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate?
The InChIKey is UFINOYQOWGWREL-KRMUTCCGSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(9(11)12-3)6-4-5-7-10-2/h4-7H,1-3H3/b5-4-,8-6+,10-7+.
What are the key properties of methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate?
methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-2-methyl-6-methyliminohexa-2,4-dienoate is sourced from PubChem (CID 122677621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).