ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate

C13H25NO2 — CID 20736870

IUPACethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate
SMILESCCCN(C)C/C=C/CC(C)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-5-10-14(4)11-8-7-9-12(3)13(15)16-6-2/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyUXJAFCAOUSSVAZ-BQYQJAHWSA-N
MW227.35 g/mol
LogP2.47
Rot. Bonds8

About ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate

ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate (PubChem CID 20736870) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate
PubChem CID20736870
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate
SMILESCCCN(C)C/C=C/CC(C)C(=O)OCC
InChIInChI=1S/C13H25NO2/c1-5-10-14(4)11-8-7-9-12(3)13(15)16-6-2/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyUXJAFCAOUSSVAZ-BQYQJAHWSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate?
The IUPAC name of ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate (CID 20736870) is ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate?
The canonical SMILES for ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate is CCCN(C)C/C=C/CC(C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate?
The InChIKey is UXJAFCAOUSSVAZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-10-14(4)11-8-7-9-12(3)13(15)16-6-2/h7-8,12H,5-6,9-11H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate?
ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-6-[methyl(propyl)amino]hex-4-enoate is sourced from PubChem (CID 20736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).