methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate

C12H19NO4 — CID 101353824

IUPACmethyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate
SMILESC/C=C/C=C/CC(NCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-6-7-8-10(12(15)17-3)13-9-11(14)16-2/h4-7,10,13H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyBXRJMFIGPRUEMN-YTXTXJHMSA-N
MW241.29 g/mol
LogP0.81
Rot. Bonds7

About methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate

methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate (PubChem CID 101353824) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate
PubChem CID101353824
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate
SMILESC/C=C/C=C/CC(NCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-5-6-7-8-10(12(15)17-3)13-9-11(14)16-2/h4-7,10,13H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyBXRJMFIGPRUEMN-YTXTXJHMSA-N
XLogP0.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate 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

2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
methyl 2-[[(2R)-4-amino-4-oxobutan-2-yl]amino]acetate
CID 124671422
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate
CID 142080431
methyl 2-(1-aminopropan-2-ylamino)acetate
CID 88770790
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine
CID 169192599
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585

Frequently Asked Questions

What is the IUPAC name of methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate?
The IUPAC name of methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate (CID 101353824) is methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate.
What is the SMILES notation for methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate?
The canonical SMILES for methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate is C/C=C/C=C/CC(NCC(=O)OC)C(=O)OC.
What is the InChIKey of methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate?
The InChIKey is BXRJMFIGPRUEMN-YTXTXJHMSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-6-7-8-10(12(15)17-3)13-9-11(14)16-2/h4-7,10,13H,8-9H2,1-3H3/b5-4+,7-6+.
What are the key properties of methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate?
methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate has a molecular weight of 241.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate is sourced from PubChem (CID 101353824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).