methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate

C21H32N2O2 — CID 67559228

IUPACmethyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cncn1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H32N2O2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-23-16-22-15-20(23)14-21(24)25-5/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3
InChIKeyFHEOVAYUENJSEV-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.02
Rot. Bonds10

About methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate

methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate (PubChem CID 67559228) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate
PubChem CID67559228
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Namemethyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cncn1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H32N2O2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-23-16-22-15-20(23)14-21(24)25-5/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3
InChIKeyFHEOVAYUENJSEV-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate (CID 67559228) is methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate is COC(=O)Cc1cncn1CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate?
The InChIKey is FHEOVAYUENJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-23-16-22-15-20(23)14-21(24)25-5/h8,10,12,15-16H,6-7,9,11,13-14H2,1-5H3.
What are the key properties of methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate?
methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate has a molecular weight of 344.50 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,7,11-trimethyldodeca-2,6,10-trienyl)imidazol-4-yl]acetate is sourced from PubChem (CID 67559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).