5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one

C27H52N2O4 — CID 91468119

IUPAC5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one
SMILESCCc1[nH]c(=O)n(CCCC(C)(C)CCCCOCCCCC(C)(C)CCCCCO)c1O
InChIInChI=1S/C27H52N2O4/c1-6-23-24(31)29(25(32)28-23)19-14-18-27(4,5)17-10-13-22-33-21-12-9-16-26(2,3)15-8-7-11-20-30/h30-31H,6-22H2,1-5H3,(H,28,32)
InChIKeyVBSLOCCLEKDWOA-UHFFFAOYSA-N
MW468.72 g/mol
LogP6.19
Rot. Bonds20

About 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one

5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one (PubChem CID 91468119) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one
PubChem CID91468119
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one
SMILESCCc1[nH]c(=O)n(CCCC(C)(C)CCCCOCCCCC(C)(C)CCCCCO)c1O
InChIInChI=1S/C27H52N2O4/c1-6-23-24(31)29(25(32)28-23)19-14-18-27(4,5)17-10-13-22-33-21-12-9-16-26(2,3)15-8-7-11-20-30/h30-31H,6-22H2,1-5H3,(H,28,32)
InChIKeyVBSLOCCLEKDWOA-UHFFFAOYSA-N
XLogP6.19
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-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
3,5-diethyl-4-hydroxy-1H-imidazol-2-one
CID 54554662
6,6-dimethyl-10-(5-methyl-5-methylsulfonylhexoxy)decan-1-ol
CID 20805278
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid
CID 90857776
6-hydroxy-5-methyl-1-(3-propoxypropyl)pyrimidine-2,4-dione
CID 112601451
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
4-(5-hydroxy-2,2-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
CID 106146156
7,7-dimethyldocosan-1-ol
CID 150860437

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one?
The IUPAC name of 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one (CID 91468119) is 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one?
The canonical SMILES for 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one is CCc1[nH]c(=O)n(CCCC(C)(C)CCCCOCCCCC(C)(C)CCCCCO)c1O.
What is the InChIKey of 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one?
The InChIKey is VBSLOCCLEKDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O4/c1-6-23-24(31)29(25(32)28-23)19-14-18-27(4,5)17-10-13-22-33-21-12-9-16-26(2,3)15-8-7-11-20-30/h30-31H,6-22H2,1-5H3,(H,28,32).
What are the key properties of 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one?
5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one has a molecular weight of 468.72 g/mol, XLogP of 6.19, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-3-[8-(10-hydroxy-5,5-dimethyldecoxy)-4,4-dimethyloctyl]-1H-imidazol-2-one is sourced from PubChem (CID 91468119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).