2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione

C20H33NO2 — CID 139238508

IUPAC2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CCCCCCCCCC2)C1=O
InChIInChI=1S/C20H33NO2/c1-2-3-4-13-16-21-19(22)17-14-11-9-7-5-6-8-10-12-15-18(17)20(21)23/h2-16H2,1H3
InChIKeyRHQBVBCCAFMPIL-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.15
Rot. Bonds5

About 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione

2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione (PubChem CID 139238508) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione
PubChem CID139238508
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CCCCCCCCCC2)C1=O
InChIInChI=1S/C20H33NO2/c1-2-3-4-13-16-21-19(22)17-14-11-9-7-5-6-8-10-12-15-18(17)20(21)23/h2-16H2,1H3
InChIKeyRHQBVBCCAFMPIL-UHFFFAOYSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione?
The IUPAC name of 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione (CID 139238508) is 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione?
The canonical SMILES for 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione is CCCCCCN1C(=O)C2=C(CCCCCCCCCC2)C1=O.
What is the InChIKey of 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione?
The InChIKey is RHQBVBCCAFMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-13-16-21-19(22)17-14-11-9-7-5-6-8-10-12-15-18(17)20(21)23/h2-16H2,1H3.
What are the key properties of 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione?
2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione has a molecular weight of 319.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione is sourced from PubChem (CID 139238508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).