1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone

C12H23NO — CID 134468830

IUPAC1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone
SMILESCCCC(C)(CC)C1CN(C(C)=O)C1
InChIInChI=1S/C12H23NO/c1-5-7-12(4,6-2)11-8-13(9-11)10(3)14/h11H,5-9H2,1-4H3
InChIKeyIWIIHSYOPRXHSP-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds4

About 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone

1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone (PubChem CID 134468830) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone
PubChem CID134468830
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone
SMILESCCCC(C)(CC)C1CN(C(C)=O)C1
InChIInChI=1S/C12H23NO/c1-5-7-12(4,6-2)11-8-13(9-11)10(3)14/h11H,5-9H2,1-4H3
InChIKeyIWIIHSYOPRXHSP-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone (CID 134468830) is 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone is CCCC(C)(CC)C1CN(C(C)=O)C1.
What is the InChIKey of 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone?
The InChIKey is IWIIHSYOPRXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-7-12(4,6-2)11-8-13(9-11)10(3)14/h11H,5-9H2,1-4H3.
What are the key properties of 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone?
1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone has a molecular weight of 197.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 134468830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).