6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one

C12H21NO2 — CID 130892360

IUPAC6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(CN2CC(O)C2)C1=O
InChIInChI=1S/C12H21NO2/c1-12(2)5-3-4-9(11(12)15)6-13-7-10(14)8-13/h9-10,14H,3-8H2,1-2H3
InChIKeyVEKXSPSLNXHLNH-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.06
Rot. Bonds2

About 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one

6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one (PubChem CID 130892360) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one
PubChem CID130892360
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCCC(CN2CC(O)C2)C1=O
InChIInChI=1S/C12H21NO2/c1-12(2)5-3-4-9(11(12)15)6-13-7-10(14)8-13/h9-10,14H,3-8H2,1-2H3
InChIKeyVEKXSPSLNXHLNH-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The IUPAC name of 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one (CID 130892360) is 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one.
What is the SMILES notation for 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The canonical SMILES for 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one is CC1(C)CCCC(CN2CC(O)C2)C1=O.
What is the InChIKey of 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one?
The InChIKey is VEKXSPSLNXHLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2)5-3-4-9(11(12)15)6-13-7-10(14)8-13/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one?
6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxyazetidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one is sourced from PubChem (CID 130892360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).