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

C13H25NO2 — CID 107406057

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-5-12(2,3)11(15)14-9-6-7-13(4,16)8-10-14/h16H,5-10H2,1-4H3
InChIKeyASDKNQNSDKONMP-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.19
Rot. Bonds2

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

1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 107406057) 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)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one
PubChem CID107406057
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-5-12(2,3)11(15)14-9-6-7-13(4,16)8-10-14/h16H,5-10H2,1-4H3
InChIKeyASDKNQNSDKONMP-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one (CID 107406057) is 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is ASDKNQNSDKONMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-12(2,3)11(15)14-9-6-7-13(4,16)8-10-14/h16H,5-10H2,1-4H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.19, 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)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 107406057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).