1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid

C26H40F6N2O2 — CID 159183487

IUPAC1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.CCCCn1ccnc1C
InChIInChI=1S/C18H26F6O2.C8H14N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)18(23,24)17(21,22)15(25)26;1-3-4-6-10-7-5-9-8(10)2/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,25,26);5,7H,3-4,6H2,1-2H3/b7-6-,10-9-;
InChIKeyKNESPQMMPHTWBS-NBTZWHCOSA-N
MW526.61 g/mol
LogP8.61
Rot. Bonds17

About 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid

1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid (PubChem CID 159183487) has the molecular formula C26H40F6N2O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid
PubChem CID159183487
Molecular FormulaC26H40F6N2O2
Molecular Weight526.61 g/mol
Exact Mass526.30
IUPAC Name1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.CCCCn1ccnc1C
InChIInChI=1S/C18H26F6O2.C8H14N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)18(23,24)17(21,22)15(25)26;1-3-4-6-10-7-5-9-8(10)2/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,25,26);5,7H,3-4,6H2,1-2H3/b7-6-,10-9-;
InChIKeyKNESPQMMPHTWBS-NBTZWHCOSA-N
XLogP8.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-octadec-9-enylimidazole
CID 54514402
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
2-methyl-1-octylimidazole;hydrate
CID 174602652
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
fluoroform;1-hexyl-2-methylimidazole
CID 174860235
[1-hydroxy-5-(2-methylimidazol-1-yl)-1-phosphonopentyl]phosphonic acid
CID 123747026
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
4-(2-methylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19965025
2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole
CID 59202749
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid?
The IUPAC name of 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid (CID 159183487) is 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid.
What is the SMILES notation for 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid?
The canonical SMILES for 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCC(F)(F)C(F)(F)C(F)(F)C(=O)O.CCCCn1ccnc1C.
What is the InChIKey of 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid?
The InChIKey is KNESPQMMPHTWBS-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H26F6O2.C8H14N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)18(23,24)17(21,22)15(25)26;1-3-4-6-10-7-5-9-8(10)2/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,25,26);5,7H,3-4,6H2,1-2H3/b7-6-,10-9-;.
What are the key properties of 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid?
1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid has a molecular weight of 526.61 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylimidazole;(9Z,12Z)-2,2,3,3,4,4-hexafluorooctadeca-9,12-dienoic acid is sourced from PubChem (CID 159183487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).