ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate

C21H29NO2 — CID 167027361

IUPACethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate
SMILES[H]/N=C/c1ccc(/C=C(/C=C(\C)C(=O)OCC)CCCCCC)cc1
InChIInChI=1S/C21H29NO2/c1-4-6-7-8-9-20(14-17(3)21(23)24-5-2)15-18-10-12-19(16-22)13-11-18/h10-16,22H,4-9H2,1-3H3/b17-14+,20-15+,22-16+
InChIKeyZMERYAAYDDKYHX-WWDFSRHTSA-N
MW327.47 g/mol
LogP5.55
Rot. Bonds10

About ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate

ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate (PubChem CID 167027361) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate
PubChem CID167027361
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate
SMILES[H]/N=C/c1ccc(/C=C(/C=C(\C)C(=O)OCC)CCCCCC)cc1
InChIInChI=1S/C21H29NO2/c1-4-6-7-8-9-20(14-17(3)21(23)24-5-2)15-18-10-12-19(16-22)13-11-18/h10-16,22H,4-9H2,1-3H3/b17-14+,20-15+,22-16+
InChIKeyZMERYAAYDDKYHX-WWDFSRHTSA-N
XLogP5.55
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
CID 142405635
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
ethyl 2-benzylidenedecanoate
CID 70212022
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
CID 139785086
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
(E,4Z)-4-benzylidene-2-methyldec-2-en-1-ol
CID 135262709
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate
CID 158825253
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate?
The IUPAC name of ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate (CID 167027361) is ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate is [H]/N=C/c1ccc(/C=C(/C=C(\C)C(=O)OCC)CCCCCC)cc1.
What is the InChIKey of ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate?
The InChIKey is ZMERYAAYDDKYHX-WWDFSRHTSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-6-7-8-9-20(14-17(3)21(23)24-5-2)15-18-10-12-19(16-22)13-11-18/h10-16,22H,4-9H2,1-3H3/b17-14+,20-15+,22-16+.
What are the key properties of ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate?
ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate has a molecular weight of 327.47 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate is sourced from PubChem (CID 167027361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).