4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C13H19NO2 — CID 67864039

IUPAC4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCC1CC=CC2C(=O)NC(=O)C12
InChIInChI=1S/C13H19NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h5,8-11H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyFPIVQDVJTJCVCD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.03
Rot. Bonds4

About 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67864039) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID67864039
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCC1CC=CC2C(=O)NC(=O)C12
InChIInChI=1S/C13H19NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h5,8-11H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyFPIVQDVJTJCVCD-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 67864039) is 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCCCCC1CC=CC2C(=O)NC(=O)C12.
What is the InChIKey of 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FPIVQDVJTJCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-6-9-7-5-8-10-11(9)13(16)14-12(10)15/h5,8-11H,2-4,6-7H2,1H3,(H,14,15,16).
What are the key properties of 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67864039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).