2-(azetidin-3-yl)-5-methylhex-5-en-3-one

C10H17NO — CID 116680633

IUPAC2-(azetidin-3-yl)-5-methylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)C1CNC1
InChIInChI=1S/C10H17NO/c1-7(2)4-10(12)8(3)9-5-11-6-9/h8-9,11H,1,4-6H2,2-3H3
InChIKeyUETXXDJKFQGLME-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.38
Rot. Bonds4

About 2-(azetidin-3-yl)-5-methylhex-5-en-3-one

2-(azetidin-3-yl)-5-methylhex-5-en-3-one (PubChem CID 116680633) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-methylhex-5-en-3-one.

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-methylhex-5-en-3-one
PubChem CID116680633
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(azetidin-3-yl)-5-methylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)C1CNC1
InChIInChI=1S/C10H17NO/c1-7(2)4-10(12)8(3)9-5-11-6-9/h8-9,11H,1,4-6H2,2-3H3
InChIKeyUETXXDJKFQGLME-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
CID 116680628
2-(azetidin-3-yl)-N-(cyclopropylmethyl)propanamide
CID 116674271
4-(azetidin-3-yl)-1-propylsulfonylpentan-3-one
CID 106736961
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116680636
2,5,6-trimethylhept-1-en-4-one
CID 115780430
2-(azetidin-3-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107852972
3-[2-(azetidin-3-yl)propanoylamino]butanoic acid
CID 116676971
2-(azetidin-3-yl)-N-(4-methylpentyl)propanamide
CID 116676839
2-(azetidin-3-yl)-N-(1,1-dimethoxypropan-2-yl)propanamide
CID 116678068
2-(azetidin-3-yl)-N-octylpropanamide
CID 116678669
2-(azetidin-3-yl)-N-(5-methylhexyl)propanamide
CID 116678618
1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
CID 103457687

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-methylhex-5-en-3-one?
The IUPAC name of 2-(azetidin-3-yl)-5-methylhex-5-en-3-one (CID 116680633) is 2-(azetidin-3-yl)-5-methylhex-5-en-3-one.
What is the SMILES notation for 2-(azetidin-3-yl)-5-methylhex-5-en-3-one?
The canonical SMILES for 2-(azetidin-3-yl)-5-methylhex-5-en-3-one is C=C(C)CC(=O)C(C)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-5-methylhex-5-en-3-one?
The InChIKey is UETXXDJKFQGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)4-10(12)8(3)9-5-11-6-9/h8-9,11H,1,4-6H2,2-3H3.
What are the key properties of 2-(azetidin-3-yl)-5-methylhex-5-en-3-one?
2-(azetidin-3-yl)-5-methylhex-5-en-3-one has a molecular weight of 167.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-methylhex-5-en-3-one is sourced from PubChem (CID 116680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).