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

C26H45NO2 — CID 141093244

IUPAC4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23-24(22)26(29)27-25(23)28/h18,20,22-24H,2-17,19,21H2,1H3,(H,27,28,29)
InChIKeyHGCVQNHWZZDDQI-UHFFFAOYSA-N
MW403.65 g/mol
LogP7.10
Rot. Bonds17

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

4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 141093244) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID141093244
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23-24(22)26(29)27-25(23)28/h18,20,22-24H,2-17,19,21H2,1H3,(H,27,28,29)
InChIKeyHGCVQNHWZZDDQI-UHFFFAOYSA-N
XLogP7.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 57.10
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-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 141093244) is 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCCCCCCCCCCCCCCCC1C=CCC2C(=O)NC(=O)C12.
What is the InChIKey of 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HGCVQNHWZZDDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23-24(22)26(29)27-25(23)28/h18,20,22-24H,2-17,19,21H2,1H3,(H,27,28,29).
What are the key properties of 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 403.65 g/mol, XLogP of 7.10, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 141093244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).