2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione

C16H25NO2 — CID 57090950

IUPAC2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CCCCCC2)C1=O
InChIInChI=1S/C16H25NO2/c1-2-3-4-9-12-17-15(18)13-10-7-5-6-8-11-14(13)16(17)19/h2-12H2,1H3
InChIKeyKLAIXBNLWYUBCQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.59
Rot. Bonds5

About 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione

2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione (PubChem CID 57090950) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione
PubChem CID57090950
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione
SMILESCCCCCCN1C(=O)C2=C(CCCCCC2)C1=O
InChIInChI=1S/C16H25NO2/c1-2-3-4-9-12-17-15(18)13-10-7-5-6-8-11-14(13)16(17)19/h2-12H2,1H3
InChIKeyKLAIXBNLWYUBCQ-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.59
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-hexahydrocycloocta[c]pyrrole-1,3-dione?
The IUPAC name of 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione (CID 57090950) is 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione is CCCCCCN1C(=O)C2=C(CCCCCC2)C1=O.
What is the InChIKey of 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione?
The InChIKey is KLAIXBNLWYUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-3-4-9-12-17-15(18)13-10-7-5-6-8-11-14(13)16(17)19/h2-12H2,1H3.
What are the key properties of 2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione?
2-hexyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrrole-1,3-dione has a molecular weight of 263.38 g/mol, XLogP of 3.59, 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-hexahydrocycloocta[c]pyrrole-1,3-dione is sourced from PubChem (CID 57090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).