methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate

C12H19NO2 — CID 130388429

IUPACmethyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9(11(14)15-6)7-8-10(13-5)12(2,3)4/h7-8H,5H2,1-4,6H3/b9-7+,10-8-
InChIKeyPLKFUKWITIVCOU-ZWOQCJTASA-N
MW209.29 g/mol
LogP2.74
Rot. Bonds3

About methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate

methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate (PubChem CID 130388429) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate
PubChem CID130388429
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9(11(14)15-6)7-8-10(13-5)12(2,3)4/h7-8H,5H2,1-4,6H3/b9-7+,10-8-
InChIKeyPLKFUKWITIVCOU-ZWOQCJTASA-N
XLogP2.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.74
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)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate (CID 130388429) is methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate is C=N/C(=C\C=C(/C)C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate?
The InChIKey is PLKFUKWITIVCOU-ZWOQCJTASA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(11(14)15-6)7-8-10(13-5)12(2,3)4/h7-8H,5H2,1-4,6H3/b9-7+,10-8-.
What are the key properties of methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate?
methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate has a molecular weight of 209.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-2,6,6-trimethyl-5-(methylideneamino)hepta-2,4-dienoate is sourced from PubChem (CID 130388429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).