1-(3,3-dimethylbutyl)azepan-2-one

C12H23NO — CID 15031641

IUPAC1-(3,3-dimethylbutyl)azepan-2-one
SMILESCC(C)(C)CCN1CCCCCC1=O
InChIInChI=1S/C12H23NO/c1-12(2,3)8-10-13-9-6-4-5-7-11(13)14/h4-10H2,1-3H3
InChIKeyFRTAMQLEFQGTDR-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.83
Rot. Bonds2

About 1-(3,3-dimethylbutyl)azepan-2-one

1-(3,3-dimethylbutyl)azepan-2-one (PubChem CID 15031641) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)azepan-2-one.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)azepan-2-one
PubChem CID15031641
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(3,3-dimethylbutyl)azepan-2-one
SMILESCC(C)(C)CCN1CCCCCC1=O
InChIInChI=1S/C12H23NO/c1-12(2,3)8-10-13-9-6-4-5-7-11(13)14/h4-10H2,1-3H3
InChIKeyFRTAMQLEFQGTDR-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-dimethylpentyl)pyrrolidin-2-one
CID 23542009
1-[2-(tert-butylamino)ethyl]azepan-2-one
CID 61387620
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanenitrile
CID 65251724
1-[3-(2-hydroxyethylsulfanyl)-3-methylbutyl]pyrrolidin-2-one
CID 139337896
2,2-dimethyl-5-(2-oxopiperidin-1-yl)pentanenitrile
CID 65257372
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-(2-hydroxy-2-methylpropyl)piperidin-2-one
CID 83816285
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[2-(ethylamino)ethyl]azocan-2-one
CID 61386984
1-(4,4-dimethylhexyl)pyrrolidin-2-one
CID 138551273
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)azepan-2-one?
The IUPAC name of 1-(3,3-dimethylbutyl)azepan-2-one (CID 15031641) is 1-(3,3-dimethylbutyl)azepan-2-one.
What is the SMILES notation for 1-(3,3-dimethylbutyl)azepan-2-one?
The canonical SMILES for 1-(3,3-dimethylbutyl)azepan-2-one is CC(C)(C)CCN1CCCCCC1=O.
What is the InChIKey of 1-(3,3-dimethylbutyl)azepan-2-one?
The InChIKey is FRTAMQLEFQGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,3)8-10-13-9-6-4-5-7-11(13)14/h4-10H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)azepan-2-one?
1-(3,3-dimethylbutyl)azepan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)azepan-2-one is sourced from PubChem (CID 15031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).