1-octylpyrrolidin-2-one;tetradec-9-enoic acid

C26H49NO3 — CID 174941397

IUPAC1-octylpyrrolidin-2-one;tetradec-9-enoic acid
SMILESCCCCC=CCCCCCCCC(=O)O.CCCCCCCCN1CCCC1=O
InChIInChI=1S/C14H26O2.C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-6H,2-4,7-13H2,1H3,(H,15,16);2-11H2,1H3
InChIKeyFMZJMLRLVVCWCK-UHFFFAOYSA-N
MW423.68 g/mol
LogP7.52
Rot. Bonds18

About 1-octylpyrrolidin-2-one;tetradec-9-enoic acid

1-octylpyrrolidin-2-one;tetradec-9-enoic acid (PubChem CID 174941397) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 1-octylpyrrolidin-2-one;tetradec-9-enoic acid.

Molecular Properties

Compound Name1-octylpyrrolidin-2-one;tetradec-9-enoic acid
PubChem CID174941397
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name1-octylpyrrolidin-2-one;tetradec-9-enoic acid
SMILESCCCCC=CCCCCCCCC(=O)O.CCCCCCCCN1CCCC1=O
InChIInChI=1S/C14H26O2.C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-6H,2-4,7-13H2,1H3,(H,15,16);2-11H2,1H3
InChIKeyFMZJMLRLVVCWCK-UHFFFAOYSA-N
XLogP7.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-octylpyrrolidin-2-one;tetradec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octylpyrrolidin-2-one;tetradec-9-enoic acid?
The IUPAC name of 1-octylpyrrolidin-2-one;tetradec-9-enoic acid (CID 174941397) is 1-octylpyrrolidin-2-one;tetradec-9-enoic acid.
What is the SMILES notation for 1-octylpyrrolidin-2-one;tetradec-9-enoic acid?
The canonical SMILES for 1-octylpyrrolidin-2-one;tetradec-9-enoic acid is CCCCC=CCCCCCCCC(=O)O.CCCCCCCCN1CCCC1=O.
What is the InChIKey of 1-octylpyrrolidin-2-one;tetradec-9-enoic acid?
The InChIKey is FMZJMLRLVVCWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h5-6H,2-4,7-13H2,1H3,(H,15,16);2-11H2,1H3.
What are the key properties of 1-octylpyrrolidin-2-one;tetradec-9-enoic acid?
1-octylpyrrolidin-2-one;tetradec-9-enoic acid has a molecular weight of 423.68 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrrolidin-2-one;tetradec-9-enoic acid is sourced from PubChem (CID 174941397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).