1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one

C28H54N2O4 — CID 91581682

IUPAC1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
SMILESCCCCCC(C)(C)CCCC(O)OCCCCC(C)(C)CCCCn1c(O)cn(CC)c1=O
InChIInChI=1S/C28H54N2O4/c1-7-9-10-17-28(5,6)20-15-16-25(32)34-22-14-12-19-27(3,4)18-11-13-21-30-24(31)23-29(8-2)26(30)33/h23,25,31-32H,7-22H2,1-6H3
InChIKeyUCGJOQSWCFKIKY-UHFFFAOYSA-N
MW482.75 g/mol
LogP6.85
Rot. Bonds20

About 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one

1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one (PubChem CID 91581682) has the molecular formula C28H54N2O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
PubChem CID91581682
Molecular FormulaC28H54N2O4
Molecular Weight482.75 g/mol
Exact Mass482.41
IUPAC Name1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
SMILESCCCCCC(C)(C)CCCC(O)OCCCCC(C)(C)CCCCn1c(O)cn(CC)c1=O
InChIInChI=1S/C28H54N2O4/c1-7-9-10-17-28(5,6)20-15-16-25(32)34-22-14-12-19-27(3,4)18-11-13-21-30-24(31)23-29(8-2)26(30)33/h23,25,31-32H,7-22H2,1-6H3
InChIKeyUCGJOQSWCFKIKY-UHFFFAOYSA-N
XLogP6.85
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one with MolForge

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Related Compounds

1-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]imidazol-2-one
CID 54283727
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-3,3,12,12-tetramethylhexadecane-6,9-dione
CID 90932327
1-undecoxybutan-1-ol
CID 139971924
6-[7-(3-ethenyl-5-hydroxy-2-oxoimidazol-1-yl)-5,5-dimethylheptoxy]-2,2-dimethylhexanoic acid
CID 91373870
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
CID 90971801
1-icosoxybutane-1,4-diol
CID 175387447
4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol
CID 175410347
1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
CID 54078203
3-chloro-1-pentoxypropan-1-ol
CID 174943404
3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
CID 54294490
5,5-dimethyldecyl propanoate
CID 155717972
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one (CID 91581682) is 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one is CCCCCC(C)(C)CCCC(O)OCCCCC(C)(C)CCCCn1c(O)cn(CC)c1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one?
The InChIKey is UCGJOQSWCFKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O4/c1-7-9-10-17-28(5,6)20-15-16-25(32)34-22-14-12-19-27(3,4)18-11-13-21-30-24(31)23-29(8-2)26(30)33/h23,25,31-32H,7-22H2,1-6H3.
What are the key properties of 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one?
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one has a molecular weight of 482.75 g/mol, XLogP of 6.85, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one is sourced from PubChem (CID 91581682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).