3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid

C16H19NO4 — CID 103429873

IUPAC3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-4-5-11(8-12(18)19)17-15(20)13-9(2)6-7-10(3)14(13)16(17)21/h6-7,11H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyWKVUYPOSTJTZBY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.54
Rot. Bonds5

About 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid

3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid (PubChem CID 103429873) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
PubChem CID103429873
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-4-5-11(8-12(18)19)17-15(20)13-9(2)6-7-10(3)14(13)16(17)21/h6-7,11H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyWKVUYPOSTJTZBY-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid?
The IUPAC name of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid (CID 103429873) is 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid?
The canonical SMILES for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid is CCCC(CC(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid?
The InChIKey is WKVUYPOSTJTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-5-11(8-12(18)19)17-15(20)13-9(2)6-7-10(3)14(13)16(17)21/h6-7,11H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid?
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 103429873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).