1-(8-hydroxyoctyl)pyrrole-2,5-dione

C12H19NO3 — CID 68660046

IUPAC1-(8-hydroxyoctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCO
InChIInChI=1S/C12H19NO3/c14-10-6-4-2-1-3-5-9-13-11(15)7-8-12(13)16/h7-8,14H,1-6,9-10H2
InChIKeyCMQWWSVCTWVKFM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds8

About 1-(8-hydroxyoctyl)pyrrole-2,5-dione

1-(8-hydroxyoctyl)pyrrole-2,5-dione (PubChem CID 68660046) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(8-hydroxyoctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(8-hydroxyoctyl)pyrrole-2,5-dione
PubChem CID68660046
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(8-hydroxyoctyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCO
InChIInChI=1S/C12H19NO3/c14-10-6-4-2-1-3-5-9-13-11(15)7-8-12(13)16/h7-8,14H,1-6,9-10H2
InChIKeyCMQWWSVCTWVKFM-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
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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Related Compounds

6-Maleimido-1-hexanol
CID 12193799
N-(5-hydroxypentyl)maleimide
CID 18368754
N-(6-hydroxyhexyl)-N-methylprop-2-enamide
CID 54392964
1-(9-Hydroxynonyl)pyrrole-2,5-dione
CID 68659959
1-(7-Hydroxyheptyl)pyrrole-2,5-dione
CID 68659971
1-(10-Hydroxy-decyl)-pyrrole-2,5-dione
CID 68660027
1-(1-Hydroxypentyl)pyrrole-2,5-dione
CID 68983760
[1-(2,5-Dioxopyrrol-1-yl)-11-hydroxyundecyl]phosphonic acid
CID 69644986
N-(11-hydroxy-undecyl)-N-methyl acrylamide
CID 86680882
1-(11-Hydroxydodec-11-enyl)pyrrole-2,5-dione
CID 89003949
1-(1-Hydroxydecyl)pyrrole-2,5-dione
CID 118455820
1-(6-Methoxyhexyl)pyrrole-2,5-dione
CID 118460814

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxyoctyl)pyrrole-2,5-dione?
The IUPAC name of 1-(8-hydroxyoctyl)pyrrole-2,5-dione (CID 68660046) is 1-(8-hydroxyoctyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(8-hydroxyoctyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(8-hydroxyoctyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCCCO.
What is the InChIKey of 1-(8-hydroxyoctyl)pyrrole-2,5-dione?
The InChIKey is CMQWWSVCTWVKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-10-6-4-2-1-3-5-9-13-11(15)7-8-12(13)16/h7-8,14H,1-6,9-10H2.
What are the key properties of 1-(8-hydroxyoctyl)pyrrole-2,5-dione?
1-(8-hydroxyoctyl)pyrrole-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-hydroxyoctyl)pyrrole-2,5-dione is sourced from PubChem (CID 68660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).