4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid

C17H25NO4 — CID 123200108

IUPAC4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CC(N2C(=O)C=CC2=O)CCC1(CC)C(=O)O
InChIInChI=1S/C17H25NO4/c1-4-16(5-2)11-12(18-13(19)7-8-14(18)20)9-10-17(16,6-3)15(21)22/h7-8,12H,4-6,9-11H2,1-3H3,(H,21,22)
InChIKeyITLOEUGMDSXIHV-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.75
Rot. Bonds5

About 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid

4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid (PubChem CID 123200108) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid
PubChem CID123200108
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CC(N2C(=O)C=CC2=O)CCC1(CC)C(=O)O
InChIInChI=1S/C17H25NO4/c1-4-16(5-2)11-12(18-13(19)7-8-14(18)20)9-10-17(16,6-3)15(21)22/h7-8,12H,4-6,9-11H2,1-3H3,(H,21,22)
InChIKeyITLOEUGMDSXIHV-UHFFFAOYSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
4-(2,5-Dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
CID 23325265
4-[4-(2,5-Dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid
CID 139373298
2-[3-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013757
4-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 60808087
4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102627506
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102628040
2,2,3-Trimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 102628045
4-(2,5-Dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 113718120

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid (CID 123200108) is 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid is CCC1(CC)CC(N2C(=O)C=CC2=O)CCC1(CC)C(=O)O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid?
The InChIKey is ITLOEUGMDSXIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-16(5-2)11-12(18-13(19)7-8-14(18)20)9-10-17(16,6-3)15(21)22/h7-8,12H,4-6,9-11H2,1-3H3,(H,21,22).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid?
4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123200108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).