1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione

C16H27NO3 — CID 146228600

IUPAC1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1CC(=O)N(CCCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-11(2)12-10-14(19)17(15(12)20)9-7-6-8-13(18)16(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyJNFFNRSZZJTIIS-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.80
Rot. Bonds6

About 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione

1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 146228600) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID146228600
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1CC(=O)N(CCCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-11(2)12-10-14(19)17(15(12)20)9-7-6-8-13(18)16(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyJNFFNRSZZJTIIS-UHFFFAOYSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
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-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione (CID 146228600) is 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione is CC(C)C1CC(=O)N(CCCCC(=O)C(C)(C)C)C1=O.
What is the InChIKey of 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is JNFFNRSZZJTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)12-10-14(19)17(15(12)20)9-7-6-8-13(18)16(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione?
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 146228600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).