1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione

C24H37NO2 — CID 90074232

IUPAC1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C24H37NO2/c1-19-16-23(26)25(24(19)27)15-11-9-7-5-3-2-4-6-8-10-12-21-17-20-13-14-22(21)18-20/h13-14,16,20-22H,2-12,15,17-18H2,1H3
InChIKeyZOPGZXMOVUIIDT-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.80
Rot. Bonds13

About 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione

1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione (PubChem CID 90074232) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione
PubChem CID90074232
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCCCCCCCC2CC3C=CC2C3)C1=O
InChIInChI=1S/C24H37NO2/c1-19-16-23(26)25(24(19)27)15-11-9-7-5-3-2-4-6-8-10-12-21-17-20-13-14-22(21)18-20/h13-14,16,20-22H,2-12,15,17-18H2,1H3
InChIKeyZOPGZXMOVUIIDT-UHFFFAOYSA-N
XLogP5.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
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 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione (CID 90074232) is 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCCCCCCCC2CC3C=CC2C3)C1=O.
What is the InChIKey of 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione?
The InChIKey is ZOPGZXMOVUIIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2/c1-19-16-23(26)25(24(19)27)15-11-9-7-5-3-2-4-6-8-10-12-21-17-20-13-14-22(21)18-20/h13-14,16,20-22H,2-12,15,17-18H2,1H3.
What are the key properties of 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione?
1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione has a molecular weight of 371.57 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-bicyclo[2.2.1]hept-5-enyl)dodecyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 90074232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).