6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid

C16H25NO4 — CID 65285085

IUPAC6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H25NO4/c1-16(2,8-7-13(18)19)9-10-17-14(20)11-5-3-4-6-12(11)15(17)21/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyLQZTXUNLJMXMMJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.44
Rot. Bonds6

About 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid

6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid (PubChem CID 65285085) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid
PubChem CID65285085
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H25NO4/c1-16(2,8-7-13(18)19)9-10-17-14(20)11-5-3-4-6-12(11)15(17)21/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyLQZTXUNLJMXMMJ-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic 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 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid (CID 65285085) is 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid is CC(C)(CCC(=O)O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid?
The InChIKey is LQZTXUNLJMXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,8-7-13(18)19)9-10-17-14(20)11-5-3-4-6-12(11)15(17)21/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid?
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65285085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).