ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate

C11H17NO4 — CID 132851303

IUPACethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(/C)C(=O)N(C)OC
InChIInChI=1S/C11H17NO4/c1-5-16-10(13)8-6-7-9(2)11(14)12(3)15-4/h6-8H,5H2,1-4H3/b8-6+,9-7-
InChIKeyNVLUEUXTLYXYRJ-FFELTBSMSA-N
MW227.26 g/mol
LogP1.07
Rot. Bonds5

About ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate

ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate (PubChem CID 132851303) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate
PubChem CID132851303
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(/C)C(=O)N(C)OC
InChIInChI=1S/C11H17NO4/c1-5-16-10(13)8-6-7-9(2)11(14)12(3)15-4/h6-8H,5H2,1-4H3/b8-6+,9-7-
InChIKeyNVLUEUXTLYXYRJ-FFELTBSMSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl hepta-2,4-dienoate
CID 54483010
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate (CID 132851303) is ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate is CCOC(=O)/C=C/C=C(/C)C(=O)N(C)OC.
What is the InChIKey of ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate?
The InChIKey is NVLUEUXTLYXYRJ-FFELTBSMSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-16-10(13)8-6-7-9(2)11(14)12(3)15-4/h6-8H,5H2,1-4H3/b8-6+,9-7-.
What are the key properties of ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate?
ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate has a molecular weight of 227.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 132851303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).