ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate

C9H13NO2 — CID 88557202

IUPACethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate
SMILESC=C/C=C\C(=C/N)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h3,5-7H,1,4,10H2,2H3/b6-5-,8-7+
InChIKeyOTXSEBVCCDNMFN-IGTJQSIKSA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds4

About ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate

ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate (PubChem CID 88557202) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate
PubChem CID88557202
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate
SMILESC=C/C=C\C(=C/N)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h3,5-7H,1,4,10H2,2H3/b6-5-,8-7+
InChIKeyOTXSEBVCCDNMFN-IGTJQSIKSA-N
XLogP1.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,3Z)-2-(aminomethylidene)hexa-3,5-dienoate?
The IUPAC name of ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate (CID 88557202) is ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate.
What is the SMILES notation for ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate?
The canonical SMILES for ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate is C=C/C=C\C(=C/N)C(=O)OCC.
What is the InChIKey of ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate?
The InChIKey is OTXSEBVCCDNMFN-IGTJQSIKSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h3,5-7H,1,4,10H2,2H3/b6-5-,8-7+.
What are the key properties of ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate?
ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate has a molecular weight of 167.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate is sourced from PubChem (CID 88557202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).