1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione

C16H27NO2 — CID 139915775

IUPAC1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
SMILESCCCCC1CCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-2-3-10-14-11-7-12-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyOEKUCNYRLKIDEE-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.32
Rot. Bonds5

About 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione

1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione (PubChem CID 139915775) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione.

Molecular Properties

Compound Name1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
PubChem CID139915775
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
SMILESCCCCC1CCCN1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-2-3-10-14-11-7-12-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3
InChIKeyOEKUCNYRLKIDEE-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The IUPAC name of 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione (CID 139915775) is 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione.
What is the SMILES notation for 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The canonical SMILES for 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione is CCCCC1CCCN1C(=O)C(=O)C1CCCCC1.
What is the InChIKey of 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
The InChIKey is OEKUCNYRLKIDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-3-10-14-11-7-12-17(14)16(19)15(18)13-8-5-4-6-9-13/h13-14H,2-12H2,1H3.
What are the key properties of 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione?
1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione has a molecular weight of 265.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylpyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione is sourced from PubChem (CID 139915775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).