1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one

C24H46N2O4 — CID 54078203

IUPAC1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
SMILESCCn1cc(O)n(C(CC)(CC)CCCCOCCCCC(CC)(CC)CO)c1=O
InChIInChI=1S/C24H46N2O4/c1-6-23(7-2,20-27)15-11-13-17-30-18-14-12-16-24(8-3,9-4)26-21(28)19-25(10-5)22(26)29/h19,27-28H,6-18,20H2,1-5H3
InChIKeyMLEYWVACUGRQME-UHFFFAOYSA-N
MW426.64 g/mol
LogP5.05
Rot. Bonds17

About 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one

1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one (PubChem CID 54078203) has the molecular formula C24H46N2O4 and a molecular weight of 426.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
PubChem CID54078203
Molecular FormulaC24H46N2O4
Molecular Weight426.64 g/mol
Exact Mass426.35
IUPAC Name1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one
SMILESCCn1cc(O)n(C(CC)(CC)CCCCOCCCCC(CC)(CC)CO)c1=O
InChIInChI=1S/C24H46N2O4/c1-6-23(7-2,20-27)15-11-13-17-30-18-14-12-16-24(8-3,9-4)26-21(28)19-25(10-5)22(26)29/h19,27-28H,6-18,20H2,1-5H3
InChIKeyMLEYWVACUGRQME-UHFFFAOYSA-N
XLogP5.05
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.05
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

3-[7-(5,5-diethyl-10-hydroxydecoxy)-3-ethylhept-1-en-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
CID 90941065
3-[5-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]-1-ethyl-4-hydroxyimidazol-2-one
CID 90720146
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-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]imidazol-2-one
CID 54283727
2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88594791
3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-methylimidazolidine-2,4-dione
CID 59296357
1-ethyl-4-hydroxy-3-[9-(1-hydroxy-5,5-dimethyldecoxy)-5,5-dimethylnonyl]imidazol-2-one
CID 91581682
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one?
The IUPAC name of 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one (CID 54078203) is 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one is CCn1cc(O)n(C(CC)(CC)CCCCOCCCCC(CC)(CC)CO)c1=O.
What is the InChIKey of 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one?
The InChIKey is MLEYWVACUGRQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O4/c1-6-23(7-2,20-27)15-11-13-17-30-18-14-12-16-24(8-3,9-4)26-21(28)19-25(10-5)22(26)29/h19,27-28H,6-18,20H2,1-5H3.
What are the key properties of 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one?
1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one has a molecular weight of 426.64 g/mol, XLogP of 5.05, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptan-3-yl]-4-hydroxyimidazol-2-one is sourced from PubChem (CID 54078203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).