4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid

C16H23NO4 — CID 139373298

IUPAC4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(CC(C)N1C(=O)C=CC1=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO4/c1-10(12-3-5-13(6-4-12)16(20)21)9-11(2)17-14(18)7-8-15(17)19/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyDDRRMCMTVXROHG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.22
Rot. Bonds5

About 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid

4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 139373298) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID139373298
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(CC(C)N1C(=O)C=CC1=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO4/c1-10(12-3-5-13(6-4-12)16(20)21)9-11(2)17-14(18)7-8-15(17)19/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyDDRRMCMTVXROHG-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid (CID 139373298) is 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid is CC(CC(C)N1C(=O)C=CC1=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DDRRMCMTVXROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(12-3-5-13(6-4-12)16(20)21)9-11(2)17-14(18)7-8-15(17)19/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid?
4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dioxopyrrol-1-yl)pentan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139373298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).