2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C17H17NO4 — CID 3239669

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O
InChIInChI=1S/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)
InChIKeyZJWHYONKHNUCIU-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 3239669) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID3239669
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O
InChIInChI=1S/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)
InChIKeyZJWHYONKHNUCIU-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 3239669) is 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZJWHYONKHNUCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 3239669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).