ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate

C12H21NO2 — CID 145264125

IUPACethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)/C(=C\C=N\C)C(=O)OCC.CC
InChIInChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9(8(2)3)6-7-11-4;1-2/h6-7H,2,5H2,1,3-4H3;1-2H3/b9-6+,11-7+;
InChIKeyWLONRPFFOICSRM-CZUIKUTNSA-N
MW211.30 g/mol
LogP2.78
Rot. Bonds4

About ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate

ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate (PubChem CID 145264125) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
PubChem CID145264125
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)/C(=C\C=N\C)C(=O)OCC.CC
InChIInChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9(8(2)3)6-7-11-4;1-2/h6-7H,2,5H2,1,3-4H3;1-2H3/b9-6+,11-7+;
InChIKeyWLONRPFFOICSRM-CZUIKUTNSA-N
XLogP2.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.78
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 ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The IUPAC name of ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate (CID 145264125) is ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The canonical SMILES for ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate is C=C(C)/C(=C\C=N\C)C(=O)OCC.CC.
What is the InChIKey of ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The InChIKey is WLONRPFFOICSRM-CZUIKUTNSA-N. The full InChI is InChI=1S/C10H15NO2.C2H6/c1-5-13-10(12)9(8(2)3)6-7-11-4;1-2/h6-7H,2,5H2,1,3-4H3;1-2H3/b9-6+,11-7+;.
What are the key properties of ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate is sourced from PubChem (CID 145264125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).