4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H29NO2 — CID 141093247

IUPAC4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-16(14)18(21)19-17(15)20/h10,12,14-16H,2-9,11,13H2,1H3,(H,19,20,21)
InChIKeyFXWMHGJAAZIEKQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.98
Rot. Bonds9

About 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 141093247) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID141093247
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-16(14)18(21)19-17(15)20/h10,12,14-16H,2-9,11,13H2,1H3,(H,19,20,21)
InChIKeyFXWMHGJAAZIEKQ-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.98
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-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 141093247) is 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12.
What is the InChIKey of 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FXWMHGJAAZIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-16(14)18(21)19-17(15)20/h10,12,14-16H,2-9,11,13H2,1H3,(H,19,20,21).
What are the key properties of 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 141093247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).