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

C20H33NO2 — CID 139832515

IUPAC4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-18(16)20(23)21-19(17)22/h12,14,16-18H,2-11,13,15H2,1H3,(H,21,22,23)
InChIKeyYQZCVVHZEWDIJB-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.76
Rot. Bonds11

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

4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 139832515) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID139832515
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-18(16)20(23)21-19(17)22/h12,14,16-18H,2-11,13,15H2,1H3,(H,21,22,23)
InChIKeyYQZCVVHZEWDIJB-UHFFFAOYSA-N
XLogP4.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.76
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-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 139832515) is 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12.
What is the InChIKey of 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YQZCVVHZEWDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-18(16)20(23)21-19(17)22/h12,14,16-18H,2-11,13,15H2,1H3,(H,21,22,23).
What are the key properties of 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 319.49 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139832515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).