4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H23NO4 — CID 102628040

IUPAC4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O
InChIInChI=1S/C16H23NO4/c1-8-9(2)14(19)17(13(8)18)12-7-6-11(15(20)21)16(4,5)10(12)3/h10-12H,6-7H2,1-5H3,(H,20,21)
InChIKeyNHZLXHUVRIKEIN-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.22
Rot. Bonds2

About 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102628040) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102628040
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1=C(C)C(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O
InChIInChI=1S/C16H23NO4/c1-8-9(2)14(19)17(13(8)18)12-7-6-11(15(20)21)16(4,5)10(12)3/h10-12H,6-7H2,1-5H3,(H,20,21)
InChIKeyNHZLXHUVRIKEIN-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102628040) is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1=C(C)C(=O)N(C2CCC(C(=O)O)C(C)(C)C2C)C1=O.
What is the InChIKey of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is NHZLXHUVRIKEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-8-9(2)14(19)17(13(8)18)12-7-6-11(15(20)21)16(4,5)10(12)3/h10-12H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102628040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).