ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate

C12H19NO2 — CID 153218299

IUPACethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate
SMILESC=C(/C=C\C=N\CC(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-15-12(14)11(4)7-6-8-13-9-10(2)3/h6-8,10H,4-5,9H2,1-3H3/b7-6-,13-8+
InChIKeyWNDLRVIDWDBVRP-ONVRAGQBSA-N
MW209.29 g/mol
LogP2.39
Rot. Bonds6

About ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate

ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate (PubChem CID 153218299) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate
PubChem CID153218299
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate
SMILESC=C(/C=C\C=N\CC(C)C)C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-5-15-12(14)11(4)7-6-8-13-9-10(2)3/h6-8,10H,4-5,9H2,1-3H3/b7-6-,13-8+
InChIKeyWNDLRVIDWDBVRP-ONVRAGQBSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.39
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 (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate?
The IUPAC name of ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate (CID 153218299) is ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate.
What is the SMILES notation for ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate?
The canonical SMILES for ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate is C=C(/C=C\C=N\CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate?
The InChIKey is WNDLRVIDWDBVRP-ONVRAGQBSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-15-12(14)11(4)7-6-8-13-9-10(2)3/h6-8,10H,4-5,9H2,1-3H3/b7-6-,13-8+.
What are the key properties of ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate?
ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methylidene-5-(2-methylpropylimino)pent-3-enoate is sourced from PubChem (CID 153218299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).