7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid

C20H36N2O5 — CID 54353661

IUPAC7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid
SMILESCCCCC(C)(C)C(O)CCn1c(CCCCCCC(=O)O)c(O)[nH]c1=O
InChIInChI=1S/C20H36N2O5/c1-4-5-13-20(2,3)16(23)12-14-22-15(18(26)21-19(22)27)10-8-6-7-9-11-17(24)25/h16,23,26H,4-14H2,1-3H3,(H,21,27)(H,24,25)
InChIKeyUHOQCQJWHWEOLY-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.43
Rot. Bonds14

About 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid

7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid (PubChem CID 54353661) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid
PubChem CID54353661
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid
SMILESCCCCC(C)(C)C(O)CCn1c(CCCCCCC(=O)O)c(O)[nH]c1=O
InChIInChI=1S/C20H36N2O5/c1-4-5-13-20(2,3)16(23)12-14-22-15(18(26)21-19(22)27)10-8-6-7-9-11-17(24)25/h16,23,26H,4-14H2,1-3H3,(H,21,27)(H,24,25)
InChIKeyUHOQCQJWHWEOLY-UHFFFAOYSA-N
XLogP3.43
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid
CID 158957743
7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid
CID 54354722
7-[(5-hydroxy-6,6-dimethyldecyl)sulfonylamino]heptanoic acid
CID 88805495
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12773638
octadecanoic acid;propane-1,1-diol
CID 87098622
CID 87141410
CID 87141410
18,21-dihydroxytriacontanoic acid
CID 169277047

Frequently Asked Questions

What is the IUPAC name of 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid?
The IUPAC name of 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid (CID 54353661) is 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid.
What is the SMILES notation for 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid?
The canonical SMILES for 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid is CCCCC(C)(C)C(O)CCn1c(CCCCCCC(=O)O)c(O)[nH]c1=O.
What is the InChIKey of 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid?
The InChIKey is UHOQCQJWHWEOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-4-5-13-20(2,3)16(23)12-14-22-15(18(26)21-19(22)27)10-8-6-7-9-11-17(24)25/h16,23,26H,4-14H2,1-3H3,(H,21,27)(H,24,25).
What are the key properties of 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid?
7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.43, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-hydroxy-3-(3-hydroxy-4,4-dimethyloctyl)-2-oxo-1H-imidazol-4-yl]heptanoic acid is sourced from PubChem (CID 54353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).