1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one

C20H39NO — CID 90701433

IUPAC1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
SMILESCCC(C)(CC)CC(N1CCCCCC1=O)C(C)(CC)CC
InChIInChI=1S/C20H39NO/c1-7-19(5,8-2)16-17(20(6,9-3)10-4)21-15-13-11-12-14-18(21)22/h17H,7-16H2,1-6H3
InChIKeyATQXQRNYYHOSMV-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.80
Rot. Bonds8

About 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one

1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one (PubChem CID 90701433) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one.

Molecular Properties

Compound Name1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
PubChem CID90701433
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
SMILESCCC(C)(CC)CC(N1CCCCCC1=O)C(C)(CC)CC
InChIInChI=1S/C20H39NO/c1-7-19(5,8-2)16-17(20(6,9-3)10-4)21-15-13-11-12-14-18(21)22/h17H,7-16H2,1-6H3
InChIKeyATQXQRNYYHOSMV-UHFFFAOYSA-N
XLogP5.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-propan-2-ylazonan-2-one
CID 101216305
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
CID 158398209
1-(5,5-dimethylhexan-3-yl)pyrrolidin-2-one;ethane
CID 142297493
1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
CID 90987431
1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one
CID 25029673
1-[(Z)-5-ethyl-2,5,6,11-tetramethyldodec-8-en-3-yl]pyrrolidin-2-one
CID 163652018
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
1-(1-aminobutan-2-yl)pyrrolidin-2-one
CID 15788316
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193
1-(2-hydroxy-2-methylbutyl)piperidin-2-one
CID 104549829
1-[1-[2-(2-oxopyrrolidin-1-yl)butylamino]butan-2-yl]pyrrolidin-2-one
CID 173130930
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one?
The IUPAC name of 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one (CID 90701433) is 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one.
What is the SMILES notation for 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one?
The canonical SMILES for 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one is CCC(C)(CC)CC(N1CCCCCC1=O)C(C)(CC)CC.
What is the InChIKey of 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one?
The InChIKey is ATQXQRNYYHOSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-7-19(5,8-2)16-17(20(6,9-3)10-4)21-15-13-11-12-14-18(21)22/h17H,7-16H2,1-6H3.
What are the key properties of 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one?
1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one has a molecular weight of 309.54 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one is sourced from PubChem (CID 90701433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).