ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate

C15H22N2O2 — CID 54042316

IUPACethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCC(C)(C)n1ccnc1
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3
InChIKeyLNEZHFLIBIHIIY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.07
Rot. Bonds7

About ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate

ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate (PubChem CID 54042316) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate
PubChem CID54042316
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCC(C)(C)n1ccnc1
InChIInChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3
InChIKeyLNEZHFLIBIHIIY-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
CID 12870483
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
ethyl hepta-2,4-dienoate
CID 54483010
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
1-(2-methylundecan-2-yl)imidazole
CID 151900805
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
CID 80547469

Frequently Asked Questions

What is the IUPAC name of ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The IUPAC name of ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate (CID 54042316) is ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate.
What is the SMILES notation for ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The canonical SMILES for ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate is CCOC(=O)C=CC=CCCC(C)(C)n1ccnc1.
What is the InChIKey of ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate?
The InChIKey is LNEZHFLIBIHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-19-14(18)9-7-5-6-8-10-15(2,3)17-12-11-16-13-17/h5-7,9,11-13H,4,8,10H2,1-3H3.
What are the key properties of ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate?
ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate has a molecular weight of 262.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-imidazol-1-yl-8-methylnona-2,4-dienoate is sourced from PubChem (CID 54042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).