methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate

C11H17NO2 — CID 145222318

IUPACmethyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate
SMILESC=CC/C(=C/C(=C\C)C(=O)OC)NC
InChIInChI=1S/C11H17NO2/c1-5-7-10(12-3)8-9(6-2)11(13)14-4/h5-6,8,12H,1,7H2,2-4H3/b9-6+,10-8-
InChIKeyJURPFBZLMFOMSD-BXXMFMFASA-N
MW195.26 g/mol
LogP1.79
Rot. Bonds5

About methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate

methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate (PubChem CID 145222318) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate
PubChem CID145222318
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate
SMILESC=CC/C(=C/C(=C\C)C(=O)OC)NC
InChIInChI=1S/C11H17NO2/c1-5-7-10(12-3)8-9(6-2)11(13)14-4/h5-6,8,12H,1,7H2,2-4H3/b9-6+,10-8-
InChIKeyJURPFBZLMFOMSD-BXXMFMFASA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate?
The IUPAC name of methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate (CID 145222318) is methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate.
What is the SMILES notation for methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate?
The canonical SMILES for methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate is C=CC/C(=C/C(=C\C)C(=O)OC)NC.
What is the InChIKey of methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate?
The InChIKey is JURPFBZLMFOMSD-BXXMFMFASA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-7-10(12-3)8-9(6-2)11(13)14-4/h5-6,8,12H,1,7H2,2-4H3/b9-6+,10-8-.
What are the key properties of methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate?
methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate has a molecular weight of 195.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3Z)-2-ethylidene-4-(methylamino)hepta-3,6-dienoate is sourced from PubChem (CID 145222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).