methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate

C10H17NO2 — CID 123698421

IUPACmethyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate
SMILES[H]/N=C(\C)C/C(C)=C(\CC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-5-9(10(12)13-4)7(2)6-8(3)11/h11H,5-6H2,1-4H3/b9-7+,11-8+
InChIKeyFYJPZCIRCNWQCA-BIZFVBGRSA-N
MW183.25 g/mol
LogP2.32
Rot. Bonds4

About methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate

methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate (PubChem CID 123698421) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate
PubChem CID123698421
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate
SMILES[H]/N=C(\C)C/C(C)=C(\CC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-5-9(10(12)13-4)7(2)6-8(3)11/h11H,5-6H2,1-4H3/b9-7+,11-8+
InChIKeyFYJPZCIRCNWQCA-BIZFVBGRSA-N
XLogP2.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
CID 123458178
methyl (2E)-2-(1-hydroxyethylidene)-3-iminopentanoate
CID 139065627
Ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate
CID 172593050
ethyl (E)-5-imino-2-methylhept-2-enoate
CID 123208922
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate
CID 137209225
methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
CID 166676392

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate?
The IUPAC name of methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate (CID 123698421) is methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate?
The canonical SMILES for methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate is [H]/N=C(\C)C/C(C)=C(\CC)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate?
The InChIKey is FYJPZCIRCNWQCA-BIZFVBGRSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-9(10(12)13-4)7(2)6-8(3)11/h11H,5-6H2,1-4H3/b9-7+,11-8+.
What are the key properties of methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate?
methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethyl-5-imino-3-methylhex-2-enoate is sourced from PubChem (CID 123698421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).