1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one

C13H25NO — CID 126553482

IUPAC1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one
SMILESCCCCC(C)(CCC)C(=O)N1CCC1
InChIInChI=1S/C13H25NO/c1-4-6-9-13(3,8-5-2)12(15)14-10-7-11-14/h4-11H2,1-3H3
InChIKeyIAJZEOOCKINEGU-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.22
Rot. Bonds6

About 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one

1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one (PubChem CID 126553482) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one
PubChem CID126553482
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one
SMILESCCCCC(C)(CCC)C(=O)N1CCC1
InChIInChI=1S/C13H25NO/c1-4-6-9-13(3,8-5-2)12(15)14-10-7-11-14/h4-11H2,1-3H3
InChIKeyIAJZEOOCKINEGU-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one (CID 126553482) is 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one is CCCCC(C)(CCC)C(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one?
The InChIKey is IAJZEOOCKINEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-6-9-13(3,8-5-2)12(15)14-10-7-11-14/h4-11H2,1-3H3.
What are the key properties of 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one?
1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one has a molecular weight of 211.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one is sourced from PubChem (CID 126553482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).