(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid

C11H14N2O2 — CID 12870484

IUPAC(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/CCCn1ccnc1
InChIInChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h1-2,4,6-7,9-10H,3,5,8H2,(H,14,15)/b2-1+,6-4+
InChIKeyNWKORFLNLDSUQI-ZMVSMXTFSA-N
MW206.25 g/mol
LogP1.86
Rot. Bonds6

About (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid

(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid (PubChem CID 12870484) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid
PubChem CID12870484
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/CCCn1ccnc1
InChIInChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h1-2,4,6-7,9-10H,3,5,8H2,(H,14,15)/b2-1+,6-4+
InChIKeyNWKORFLNLDSUQI-ZMVSMXTFSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
CID 103247770
acetic acid;1-decylimidazole
CID 175546754
(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
CID 12870483
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
carbonic acid;1-dodecylimidazole
CID 175596781
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 131715267
bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 67910793
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
9-imidazol-1-yl-N-methylnonanamide
CID 12803322

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid (CID 12870484) is (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid is O=C(O)/C=C/C=C/CCCn1ccnc1.
What is the InChIKey of (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid?
The InChIKey is NWKORFLNLDSUQI-ZMVSMXTFSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h1-2,4,6-7,9-10H,3,5,8H2,(H,14,15)/b2-1+,6-4+.
What are the key properties of (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid?
(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid has a molecular weight of 206.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid is sourced from PubChem (CID 12870484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).