1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one

C11H19NO — CID 155738117

IUPAC1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC=CC1CN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-5-9-7-12(8-9)10(13)6-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyZCVNGJGUUPGKAW-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one

1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 155738117) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID155738117
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC=CC1CN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-5-9-7-12(8-9)10(13)6-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyZCVNGJGUUPGKAW-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

2-[1-[(2S)-2-ethyl-2-methylbut-3-enoyl]azetidin-3-yl]acetamide
CID 164632823
1-[3-[(Z)-2-fluoroethenyl]azetidin-1-yl]-3-methylbutan-1-one
CID 155411482
1-[3-(2,2-Difluoroethenyl)azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 155738144
1-[3-[(Z)-2-fluoroethenyl]azetidin-1-yl]pentan-1-one
CID 155738155
1-[3-[(Z)-2-fluoroethenyl]azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 156029953
1-[3-[(Z)-2-fluoroprop-1-enyl]azetidin-1-yl]-3,3-dimethylbutan-1-one
CID 158316462
(2R,3S)-N,N-diethyl-2,3-dimethylpent-4-enamide
CID 134922741
(2S,3S)-N,N-diethyl-2,3-dimethylpent-4-enamide
CID 134987381
2,2-dimethyl-N,N-bis(prop-2-enyl)butanamide
CID 4628432
1-Ethyl-3-prop-2-enylazetidine-2,4-dione
CID 23382722
(3R)-1-methyl-3-prop-2-enylazetidin-2-one
CID 59114388
3,3-dimethyl-1-(2-methylpropyl)-4H-pyridin-2-one
CID 122484625

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one (CID 155738117) is 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one is C=CC1CN(C(=O)CC(C)(C)C)C1.
What is the InChIKey of 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is ZCVNGJGUUPGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9-7-12(8-9)10(13)6-11(2,3)4/h5,9H,1,6-8H2,2-4H3.
What are the key properties of 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one?
1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylazetidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155738117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).