3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one

C11H21NO2 — CID 58395315

IUPAC3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCOCC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)9-10(13)12-5-4-7-14-8-6-12/h4-9H2,1-3H3
InChIKeyQXDROFJZRXLRGC-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.67
Rot. Bonds1

About 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one

3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one (PubChem CID 58395315) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
PubChem CID58395315
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCOCC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)9-10(13)12-5-4-7-14-8-6-12/h4-9H2,1-3H3
InChIKeyQXDROFJZRXLRGC-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-morpholin-4-ylbutan-1-one;N,N,3,3-tetramethylbutanamide
CID 167657660
3-amino-3-methyl-1-morpholin-4-ylbutan-1-one
CID 64685110
2-bromo-1-(1,4-oxazepan-4-yl)ethanone
CID 63679551
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3-methyl-3-(methylamino)-1-morpholin-4-ylbutan-1-one
CID 110838241
6-amino-4,4-dimethyl-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 65291131
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
3,3-dimethyl-1-piperidin-1-ylbutan-1-one;methane;N,N,3,3-tetramethylbutanamide
CID 167604312

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one (CID 58395315) is 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one is CC(C)(C)CC(=O)N1CCCOCC1.
What is the InChIKey of 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one?
The InChIKey is QXDROFJZRXLRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)9-10(13)12-5-4-7-14-8-6-12/h4-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one?
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one is sourced from PubChem (CID 58395315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).