7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid

C23H42N2O5 — CID 90857776

IUPAC7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid
SMILESCCn1c(CCC(C)(C)CCCCOCCCCC(C)(C)CC(=O)O)c(O)[nH]c1=O
InChIInChI=1S/C23H42N2O5/c1-6-25-18(20(28)24-21(25)29)11-14-22(2,3)12-7-9-15-30-16-10-8-13-23(4,5)17-19(26)27/h28H,6-17H2,1-5H3,(H,24,29)(H,26,27)
InChIKeyAROJLFMCBBWUDW-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.72
Rot. Bonds16

About 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid

7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid (PubChem CID 90857776) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid
PubChem CID90857776
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Name7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid
SMILESCCn1c(CCC(C)(C)CCCCOCCCCC(C)(C)CC(=O)O)c(O)[nH]c1=O
InChIInChI=1S/C23H42N2O5/c1-6-25-18(20(28)24-21(25)29)11-14-22(2,3)12-7-9-15-30-16-10-8-13-23(4,5)17-19(26)27/h28H,6-17H2,1-5H3,(H,24,29)(H,26,27)
InChIKeyAROJLFMCBBWUDW-UHFFFAOYSA-N
XLogP4.72
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid?
The IUPAC name of 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid (CID 90857776) is 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid.
What is the SMILES notation for 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid?
The canonical SMILES for 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid is CCn1c(CCC(C)(C)CCCCOCCCCC(C)(C)CC(=O)O)c(O)[nH]c1=O.
What is the InChIKey of 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid?
The InChIKey is AROJLFMCBBWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-6-25-18(20(28)24-21(25)29)11-14-22(2,3)12-7-9-15-30-16-10-8-13-23(4,5)17-19(26)27/h28H,6-17H2,1-5H3,(H,24,29)(H,26,27).
What are the key properties of 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid?
7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid has a molecular weight of 426.60 g/mol, XLogP of 4.72, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid is sourced from PubChem (CID 90857776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).