3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one

C27H52N2O4 — CID 90720146

IUPAC3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
SMILESCCC(CC(CC)(CC)n1c(O)cn(CC)c1=O)OCCCCC(CC)(CC)CCCCO
InChIInChI=1S/C27H52N2O4/c1-7-23(33-20-16-14-18-26(8-2,9-3)17-13-15-19-30)21-27(10-4,11-5)29-24(31)22-28(12-6)25(29)32/h22-23,30-31H,7-21H2,1-6H3
InChIKeyODIKYGYXBYMXOV-UHFFFAOYSA-N
MW468.72 g/mol
LogP6.22
Rot. Bonds19

About 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one

3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one (PubChem CID 90720146) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one.

Molecular Properties

Compound Name3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
PubChem CID90720146
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
SMILESCCC(CC(CC)(CC)n1c(O)cn(CC)c1=O)OCCCCC(CC)(CC)CCCCO
InChIInChI=1S/C27H52N2O4/c1-7-23(33-20-16-14-18-26(8-2,9-3)17-13-15-19-30)21-27(10-4,11-5)29-24(31)22-28(12-6)25(29)32/h22-23,30-31H,7-21H2,1-6H3
InChIKeyODIKYGYXBYMXOV-UHFFFAOYSA-N
XLogP6.22
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.22
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

1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
CID 54078203
3-[7-(5,5-diethyl-10-hydroxydecoxy)-3-ethylhept-1-en-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
CID 90941065
1-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]imidazol-2-one
CID 54283727
3-[2-ethenyl-6-(5-ethenyl-5-ethyl-8-hydroxyoctoxy)-2-ethylhexyl]-1-ethyl-4-hydroxyimidazol-2-one
CID 91143063
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
CID 91581682
3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-methylimidazolidine-2,4-dione
CID 59296357
3,3-diethylhexane-1,6-diol
CID 87792714
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctane-1-sulfonamide
CID 23390845
1-ethyl-3-(6-hydroxyhexyl)imidazol-2-one
CID 107705197
3-[7-(5,5-diethyl-10-hydroxydecoxy)-3,3-diethylheptyl]-1-ethylimidazolidine-2,4-dione;3-[6-(5,5-diethyl-10-hydroxydecoxy)-2,2-diethylhexyl]-1-ethylimidazolidine-2,4-dione;3-[9-(5,5-diethyl-10-hydroxydecoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione;3-[8-(5,5-diethyl-10-hydroxydecoxy)-4,4-diethyloctyl]-1-ethylimidazolidine-2,4-dione;3-[7-(5,5-diethyl-10-hydroxydecoxy)-3-ethylheptan-3-yl]-1-ethylimidazolidine-2,4-dione;3-[7-(5,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl]-1-ethylimidazolidine-2,4-dione;3-[6-(5,5-diethyl-9-hydroxynonoxy)-2,2-diethylhexyl]-1-ethylimidazolidine-2,4-dione;3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-ethylimidazolidine-2,4-dione
CID 160824313
3-(3-hydroxypropoxy)pentanoic acid
CID 114988912

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one?
The IUPAC name of 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one (CID 90720146) is 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one.
What is the SMILES notation for 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one?
The canonical SMILES for 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one is CCC(CC(CC)(CC)n1c(O)cn(CC)c1=O)OCCCCC(CC)(CC)CCCCO.
What is the InChIKey of 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one?
The InChIKey is ODIKYGYXBYMXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O4/c1-7-23(33-20-16-14-18-26(8-2,9-3)17-13-15-19-30)21-27(10-4,11-5)29-24(31)22-28(12-6)25(29)32/h22-23,30-31H,7-21H2,1-6H3.
What are the key properties of 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one?
3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one has a molecular weight of 468.72 g/mol, XLogP of 6.22, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one is sourced from PubChem (CID 90720146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).