6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid

C22H38N2O5 — CID 91373870

IUPAC6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid
SMILESC=Cn1cc(O)n(CCC(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C22H38N2O5/c1-6-23-17-18(25)24(20(23)28)14-13-21(2,3)11-7-9-15-29-16-10-8-12-22(4,5)19(26)27/h6,17,25H,1,7-16H2,2-5H3,(H,26,27)
InChIKeyWAKCTUQRBJHWEX-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.34
Rot. Bonds15

About 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid

6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid (PubChem CID 91373870) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid
PubChem CID91373870
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid
SMILESC=Cn1cc(O)n(CCC(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C22H38N2O5/c1-6-23-17-18(25)24(20(23)28)14-13-21(2,3)11-7-9-15-29-16-10-8-12-22(4,5)19(26)27/h6,17,25H,1,7-16H2,2-5H3,(H,26,27)
InChIKeyWAKCTUQRBJHWEX-UHFFFAOYSA-N
XLogP4.34
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid with MolForge

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Related Compounds

6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid
CID 91416127
1-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]imidazol-2-one
CID 54283727
8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
CID 140929040
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
5-ethenoxy-2,2-dimethylpentanoic acid
CID 23167562
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
CID 91581682
3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 22085275
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
CID 106714325
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-3,3,12,12-tetramethylhexadecane-6,9-dione
CID 90932327

Frequently Asked Questions

What is the IUPAC name of 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid (CID 91373870) is 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid is C=Cn1cc(O)n(CCC(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O.
What is the InChIKey of 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid?
The InChIKey is WAKCTUQRBJHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-6-23-17-18(25)24(20(23)28)14-13-21(2,3)11-7-9-15-29-16-10-8-12-22(4,5)19(26)27/h6,17,25H,1,7-16H2,2-5H3,(H,26,27).
What are the key properties of 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid?
6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid has a molecular weight of 410.56 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 91373870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).