1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one

C12H23NO2 — CID 107406100

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO2/c1-10(2)9-11(14)13-7-4-5-12(3,15)6-8-13/h10,15H,4-9H2,1-3H3
InChIKeyUVIJFPVVBDZSTR-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.80
Rot. Bonds2

About 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one (PubChem CID 107406100) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
PubChem CID107406100
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO2/c1-10(2)9-11(14)13-7-4-5-12(3,15)6-8-13/h10,15H,4-9H2,1-3H3
InChIKeyUVIJFPVVBDZSTR-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.80
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)-3-methylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one (CID 107406100) is 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
The InChIKey is UVIJFPVVBDZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)9-11(14)13-7-4-5-12(3,15)6-8-13/h10,15H,4-9H2,1-3H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.80, 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)-3-methylbutan-1-one is sourced from PubChem (CID 107406100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).