1-(13-hydroxytridecyl)pyrrole-2,5-dione

C17H29NO3 — CID 130193990

IUPAC1-(13-hydroxytridecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCO
InChIInChI=1S/C17H29NO3/c19-15-11-9-7-5-3-1-2-4-6-8-10-14-18-16(20)12-13-17(18)21/h12-13,19H,1-11,14-15H2
InChIKeyBLAMQCPOKOWNGK-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.19
Rot. Bonds13

About 1-(13-hydroxytridecyl)pyrrole-2,5-dione

1-(13-hydroxytridecyl)pyrrole-2,5-dione (PubChem CID 130193990) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(13-hydroxytridecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(13-hydroxytridecyl)pyrrole-2,5-dione
PubChem CID130193990
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-(13-hydroxytridecyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCCCCCCCCO
InChIInChI=1S/C17H29NO3/c19-15-11-9-7-5-3-1-2-4-6-8-10-14-18-16(20)12-13-17(18)21/h12-13,19H,1-11,14-15H2
InChIKeyBLAMQCPOKOWNGK-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 1-(13-hydroxytridecyl)pyrrole-2,5-dione?
The IUPAC name of 1-(13-hydroxytridecyl)pyrrole-2,5-dione (CID 130193990) is 1-(13-hydroxytridecyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(13-hydroxytridecyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(13-hydroxytridecyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCCCCCCCCO.
What is the InChIKey of 1-(13-hydroxytridecyl)pyrrole-2,5-dione?
The InChIKey is BLAMQCPOKOWNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c19-15-11-9-7-5-3-1-2-4-6-8-10-14-18-16(20)12-13-17(18)21/h12-13,19H,1-11,14-15H2.
What are the key properties of 1-(13-hydroxytridecyl)pyrrole-2,5-dione?
1-(13-hydroxytridecyl)pyrrole-2,5-dione has a molecular weight of 295.42 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-hydroxytridecyl)pyrrole-2,5-dione is sourced from PubChem (CID 130193990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).