ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate

C17H24N2O2 — CID 14187810

IUPACethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1ncn(CC=C(C)C)c1C
InChIInChI=1S/C17H24N2O2/c1-6-21-17(20)11-14(4)7-8-16-15(5)19(12-18-16)10-9-13(2)3/h7-9,11-12H,6,10H2,1-5H3/b8-7+,14-11+
InChIKeyYTQBHLUTOVGMRN-DQBULIGTSA-N
MW288.39 g/mol
LogP3.68
Rot. Bonds6

About ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate

ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate (PubChem CID 14187810) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate
PubChem CID14187810
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1ncn(CC=C(C)C)c1C
InChIInChI=1S/C17H24N2O2/c1-6-21-17(20)11-14(4)7-8-16-15(5)19(12-18-16)10-9-13(2)3/h7-9,11-12H,6,10H2,1-5H3/b8-7+,14-11+
InChIKeyYTQBHLUTOVGMRN-DQBULIGTSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
CID 14015970
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
CID 15521341
ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
CID 139677992
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
CID 154170005
ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
CID 80546646
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate (CID 14187810) is ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/c1ncn(CC=C(C)C)c1C.
What is the InChIKey of ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate?
The InChIKey is YTQBHLUTOVGMRN-DQBULIGTSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-6-21-17(20)11-14(4)7-8-16-15(5)19(12-18-16)10-9-13(2)3/h7-9,11-12H,6,10H2,1-5H3/b8-7+,14-11+.
What are the key properties of ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate?
ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate has a molecular weight of 288.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-methyl-5-[5-methyl-1-(3-methylbut-2-enyl)imidazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 14187810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).