3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one

C11H19NO — CID 155738113

IUPAC3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one
SMILESC/C=C\C1CN(C(=O)CC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-5-10-7-12(8-10)11(13)6-9(2)3/h4-5,9-10H,6-8H2,1-3H3/b5-4-
InChIKeyWKXUNQVEJJYHKG-PLNGDYQASA-N
MW181.28 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one

3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one (PubChem CID 155738113) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one
PubChem CID155738113
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one
SMILESC/C=C\C1CN(C(=O)CC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-5-10-7-12(8-10)11(13)6-9(2)3/h4-5,9-10H,6-8H2,1-3H3/b5-4-
InChIKeyWKXUNQVEJJYHKG-PLNGDYQASA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one (CID 155738113) is 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one is C/C=C\C1CN(C(=O)CC(C)C)C1.
What is the InChIKey of 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one?
The InChIKey is WKXUNQVEJJYHKG-PLNGDYQASA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-10-7-12(8-10)11(13)6-9(2)3/h4-5,9-10H,6-8H2,1-3H3/b5-4-.
What are the key properties of 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one?
3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(Z)-prop-1-enyl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 155738113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).