hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate

C15H24N2O2 — CID 140524680

IUPAChexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate
SMILESCCC=CC=COC(=O)CN1C=CN(CCCC)C1
InChIInChI=1S/C15H24N2O2/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3
InChIKeyIFOSCCUYLLIWQV-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.86
Rot. Bonds8

About hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate

hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate (PubChem CID 140524680) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate.

Molecular Properties

Compound Namehexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate
PubChem CID140524680
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namehexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate
SMILESCCC=CC=COC(=O)CN1C=CN(CCCC)C1
InChIInChI=1S/C15H24N2O2/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3
InChIKeyIFOSCCUYLLIWQV-UHFFFAOYSA-N
XLogP2.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride
CID 173156898
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
1,3-dibutyl-2H-imidazole;hydrobromide
CID 170561230
hexa-1,3-dienyl butanoate
CID 140756299
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-octyl-3-undecyl-2H-imidazole
CID 69389433
formyl 2-(3-methyl-2H-imidazol-1-yl)acetate
CID 175474682
1-butyl-3-ethyl-2H-imidazole;hydroiodide
CID 173049590
1-pentyl-3-propyl-2H-imidazole;hydrochloride
CID 173025272
1-butyl-3-(methoxymethyl)-2H-imidazole
CID 68589891
1-hexyl-3-propyl-2H-imidazole;hydroiodide
CID 173007691
1-butyl-3-methyl-2H-imidazole
CID 10265934

Frequently Asked Questions

What is the IUPAC name of hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate?
The IUPAC name of hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate (CID 140524680) is hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate.
What is the SMILES notation for hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate?
The canonical SMILES for hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate is CCC=CC=COC(=O)CN1C=CN(CCCC)C1.
What is the InChIKey of hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate?
The InChIKey is IFOSCCUYLLIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-5-7-8-12-19-15(18)13-17-11-10-16(14-17)9-6-4-2/h5,7-8,10-12H,3-4,6,9,13-14H2,1-2H3.
What are the key properties of hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate?
hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate has a molecular weight of 264.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate is sourced from PubChem (CID 140524680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).