ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate

C9H13NO2 — CID 143166070

IUPACethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate
SMILESC=N/C=C\C=C(/C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8(2)6-5-7-10-3/h5-7H,3-4H2,1-2H3/b7-5-,8-6+
InChIKeyFBCHTAOWMQCANM-CGXWXWIYSA-N
MW167.21 g/mol
LogP1.71
Rot. Bonds4

About ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate

ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate (PubChem CID 143166070) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate
PubChem CID143166070
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate
SMILESC=N/C=C\C=C(/C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8(2)6-5-7-10-3/h5-7H,3-4H2,1-2H3/b7-5-,8-6+
InChIKeyFBCHTAOWMQCANM-CGXWXWIYSA-N
XLogP1.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.71
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 ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate (CID 143166070) is ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate is C=N/C=C\C=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
The InChIKey is FBCHTAOWMQCANM-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-12-9(11)8(2)6-5-7-10-3/h5-7H,3-4H2,1-2H3/b7-5-,8-6+.
What are the key properties of ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate?
ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoate is sourced from PubChem (CID 143166070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).