methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate

C11H19NO2 — CID 101060319

IUPACmethyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate
SMILESC=C/C=C/CN(C)C(CC)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-7-8-9-12(3)10(6-2)11(13)14-4/h5,7-8,10H,1,6,9H2,2-4H3/b8-7+
InChIKeyOXMGIXFDHDDPKK-BQYQJAHWSA-N
MW197.28 g/mol
LogP1.61
Rot. Bonds6

About methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate

methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate (PubChem CID 101060319) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate
PubChem CID101060319
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate
SMILESC=C/C=C/CN(C)C(CC)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-7-8-9-12(3)10(6-2)11(13)14-4/h5,7-8,10H,1,6,9H2,2-4H3/b8-7+
InChIKeyOXMGIXFDHDDPKK-BQYQJAHWSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-[ethyl(methyl)amino]butanoate
CID 145131667
methyl 2-(dimethylamino)butanoate
CID 14644900
methyl 2-[methyl-[(2Z)-penta-2,4-dienyl]amino]acetate
CID 134927445
methyl (2R)-2-(diethylamino)butanoate
CID 30030921
methyl (2R)-2-[chloro(methyl)amino]pentanoate
CID 137490579
methyl 2-(dimethylamino)octa-4,7-dienoate
CID 71318195
methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate
CID 142090702
ethyl 2-[methyl-[2-(methylamino)ethyl]amino]butanoate
CID 64663599
methyl 3-[(1-amino-1-oxobutan-2-yl)-methylamino]-2-methylpropanoate
CID 62900263
buta-1,3-diene;2-(diethylamino)butanoyl 2-(diethylamino)butanoate
CID 134229653
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl 2-[(3-methoxy-3-oxopropyl)-propylamino]butanoate
CID 18914281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate?
The IUPAC name of methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate (CID 101060319) is methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate.
What is the SMILES notation for methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate?
The canonical SMILES for methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate is C=C/C=C/CN(C)C(CC)C(=O)OC.
What is the InChIKey of methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate?
The InChIKey is OXMGIXFDHDDPKK-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-7-8-9-12(3)10(6-2)11(13)14-4/h5,7-8,10H,1,6,9H2,2-4H3/b8-7+.
What are the key properties of methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate?
methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate has a molecular weight of 197.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2E)-penta-2,4-dienyl]amino]butanoate is sourced from PubChem (CID 101060319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).