ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate

C13H23NO3 — CID 141256336

IUPACethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate
SMILESC/C=C/C(C)CCC(=O)N(C)CC(=O)OCC
InChIInChI=1S/C13H23NO3/c1-5-7-11(3)8-9-12(15)14(4)10-13(16)17-6-2/h5,7,11H,6,8-10H2,1-4H3/b7-5+
InChIKeyJDFJLXOTGALBPM-FNORWQNLSA-N
MW241.33 g/mol
LogP2.00
Rot. Bonds7

About ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate

ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate (PubChem CID 141256336) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate
PubChem CID141256336
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate
SMILESC/C=C/C(C)CCC(=O)N(C)CC(=O)OCC
InChIInChI=1S/C13H23NO3/c1-5-7-11(3)8-9-12(15)14(4)10-13(16)17-6-2/h5,7,11H,6,8-10H2,1-4H3/b7-5+
InChIKeyJDFJLXOTGALBPM-FNORWQNLSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate (CID 141256336) is ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate is C/C=C/C(C)CCC(=O)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate?
The InChIKey is JDFJLXOTGALBPM-FNORWQNLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-11(3)8-9-12(15)14(4)10-13(16)17-6-2/h5,7,11H,6,8-10H2,1-4H3/b7-5+.
What are the key properties of ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate?
ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate has a molecular weight of 241.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[(E)-4-methylhept-5-enoyl]amino]acetate is sourced from PubChem (CID 141256336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).