1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one

C13H25NO2 — CID 107406135

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)11(3)12(15)14-8-5-6-13(4,16)7-9-14/h10-11,16H,5-9H2,1-4H3
InChIKeyKUJVLTATFBSPPO-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one (PubChem CID 107406135) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
PubChem CID107406135
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)11(3)12(15)14-8-5-6-13(4,16)7-9-14/h10-11,16H,5-9H2,1-4H3
InChIKeyKUJVLTATFBSPPO-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
CID 107408928
1-(4-hydroxy-4-methylazepan-1-yl)-2-methoxypropan-1-one
CID 107406143
N-[1-(4-hydroxy-4-methylazepan-1-yl)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 107406191
(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
CID 107404240
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
CID 126991389
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 107405797
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one (CID 107406135) is 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one?
The InChIKey is KUJVLTATFBSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)11(3)12(15)14-8-5-6-13(4,16)7-9-14/h10-11,16H,5-9H2,1-4H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 107406135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).