1,2-dioctylpyrazolidine-3,5-dione

C19H36N2O2 — CID 21131331

IUPAC1,2-dioctylpyrazolidine-3,5-dione
SMILESCCCCCCCCN1C(=O)CC(=O)N1CCCCCCCC
InChIInChI=1S/C19H36N2O2/c1-3-5-7-9-11-13-15-20-18(22)17-19(23)21(20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyNOPNSABICFAEDF-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.68
Rot. Bonds14

About 1,2-dioctylpyrazolidine-3,5-dione

1,2-dioctylpyrazolidine-3,5-dione (PubChem CID 21131331) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1,2-dioctylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-dioctylpyrazolidine-3,5-dione
PubChem CID21131331
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name1,2-dioctylpyrazolidine-3,5-dione
SMILESCCCCCCCCN1C(=O)CC(=O)N1CCCCCCCC
InChIInChI=1S/C19H36N2O2/c1-3-5-7-9-11-13-15-20-18(22)17-19(23)21(20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyNOPNSABICFAEDF-UHFFFAOYSA-N
XLogP4.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dioctylpyrazolidine-3,5-dione?
The IUPAC name of 1,2-dioctylpyrazolidine-3,5-dione (CID 21131331) is 1,2-dioctylpyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-dioctylpyrazolidine-3,5-dione?
The canonical SMILES for 1,2-dioctylpyrazolidine-3,5-dione is CCCCCCCCN1C(=O)CC(=O)N1CCCCCCCC.
What is the InChIKey of 1,2-dioctylpyrazolidine-3,5-dione?
The InChIKey is NOPNSABICFAEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-3-5-7-9-11-13-15-20-18(22)17-19(23)21(20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 1,2-dioctylpyrazolidine-3,5-dione?
1,2-dioctylpyrazolidine-3,5-dione has a molecular weight of 324.51 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioctylpyrazolidine-3,5-dione is sourced from PubChem (CID 21131331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).