methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate

C9H13NO2 — CID 155472197

IUPACmethyl (Z)-5-ethylimino-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C=N\CC)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-10-7-5-6-8(2)9(11)12-3/h5-7H,2,4H2,1,3H3/b6-5-,10-7+
InChIKeyOOJGHQXQZJMCHG-ZZWPSLBBSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds4

About methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate

methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate (PubChem CID 155472197) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-ethylimino-2-methylidenepent-3-enoate
PubChem CID155472197
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (Z)-5-ethylimino-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C=N\CC)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-4-10-7-5-6-8(2)9(11)12-3/h5-7H,2,4H2,1,3H3/b6-5-,10-7+
InChIKeyOOJGHQXQZJMCHG-ZZWPSLBBSA-N
XLogP1.36
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 ≤ 51.36
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 methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate?
The IUPAC name of methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate (CID 155472197) is methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate.
What is the SMILES notation for methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate?
The canonical SMILES for methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate is C=C(/C=C\C=N\CC)C(=O)OC.
What is the InChIKey of methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate?
The InChIKey is OOJGHQXQZJMCHG-ZZWPSLBBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-10-7-5-6-8(2)9(11)12-3/h5-7H,2,4H2,1,3H3/b6-5-,10-7+.
What are the key properties of methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate?
methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-ethylimino-2-methylidenepent-3-enoate is sourced from PubChem (CID 155472197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).