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

C20H34N2O5 — CID 91416127

IUPAC6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid
SMILESC=Cn1cc(O)n(C(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C20H34N2O5/c1-6-21-15-16(23)22(18(21)26)20(4,5)12-8-10-14-27-13-9-7-11-19(2,3)17(24)25/h6,15,23H,1,7-14H2,2-5H3,(H,24,25)
InChIKeyTVRGWYKSUSCGKN-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.66
Rot. Bonds13

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

6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid (PubChem CID 91416127) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid
PubChem CID91416127
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid
SMILESC=Cn1cc(O)n(C(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O
InChIInChI=1S/C20H34N2O5/c1-6-21-15-16(23)22(18(21)26)20(4,5)12-8-10-14-27-13-9-7-11-19(2,3)17(24)25/h6,15,23H,1,7-14H2,2-5H3,(H,24,25)
InChIKeyTVRGWYKSUSCGKN-UHFFFAOYSA-N
XLogP3.66
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid
CID 91373870
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
CID 140929040
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
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
CID 106714325
5-ethenoxy-2,2-dimethylpentanoic acid
CID 23167562
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
CID 87462596
6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
CID 140886143

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid (CID 91416127) is 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid is C=Cn1cc(O)n(C(C)(C)CCCCOCCCCC(C)(C)C(=O)O)c1=O.
What is the InChIKey of 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid?
The InChIKey is TVRGWYKSUSCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-6-21-15-16(23)22(18(21)26)20(4,5)12-8-10-14-27-13-9-7-11-19(2,3)17(24)25/h6,15,23H,1,7-14H2,2-5H3,(H,24,25).
What are the key properties of 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid?
6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid has a molecular weight of 382.50 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5-methylhexoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 91416127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).