1-(6-hexoxyhexyl)pyrrole-2,5-dione

C16H27NO3 — CID 134295431

IUPAC1-(6-hexoxyhexyl)pyrrole-2,5-dione
SMILESCCCCCCOCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H27NO3/c1-2-3-4-8-13-20-14-9-6-5-7-12-17-15(18)10-11-16(17)19/h10-11H,2-9,12-14H2,1H3
InChIKeyBOHVONSROJOODF-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.07
Rot. Bonds12

About 1-(6-hexoxyhexyl)pyrrole-2,5-dione

1-(6-hexoxyhexyl)pyrrole-2,5-dione (PubChem CID 134295431) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(6-hexoxyhexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-hexoxyhexyl)pyrrole-2,5-dione
PubChem CID134295431
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(6-hexoxyhexyl)pyrrole-2,5-dione
SMILESCCCCCCOCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H27NO3/c1-2-3-4-8-13-20-14-9-6-5-7-12-17-15(18)10-11-16(17)19/h10-11H,2-9,12-14H2,1H3
InChIKeyBOHVONSROJOODF-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(6-hexoxyhexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(6-hexoxyhexyl)pyrrole-2,5-dione (CID 134295431) is 1-(6-hexoxyhexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-hexoxyhexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6-hexoxyhexyl)pyrrole-2,5-dione is CCCCCCOCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(6-hexoxyhexyl)pyrrole-2,5-dione?
The InChIKey is BOHVONSROJOODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-8-13-20-14-9-6-5-7-12-17-15(18)10-11-16(17)19/h10-11H,2-9,12-14H2,1H3.
What are the key properties of 1-(6-hexoxyhexyl)pyrrole-2,5-dione?
1-(6-hexoxyhexyl)pyrrole-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 3.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hexoxyhexyl)pyrrole-2,5-dione is sourced from PubChem (CID 134295431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).