4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione

C14H25NO2 — CID 163374134

IUPAC4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione
SMILESCCC(CCC(C)=O)CCC(=O)N1CC(C)C1
InChIInChI=1S/C14H25NO2/c1-4-13(6-5-12(3)16)7-8-14(17)15-9-11(2)10-15/h11,13H,4-10H2,1-3H3
InChIKeyFWKMLOOELWRMGU-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.64
Rot. Bonds7

About 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione

4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione (PubChem CID 163374134) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione.

Molecular Properties

Compound Name4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione
PubChem CID163374134
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione
SMILESCCC(CCC(C)=O)CCC(=O)N1CC(C)C1
InChIInChI=1S/C14H25NO2/c1-4-13(6-5-12(3)16)7-8-14(17)15-9-11(2)10-15/h11,13H,4-10H2,1-3H3
InChIKeyFWKMLOOELWRMGU-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-4-ethyl-1-(4-hydroxy-3-methylpiperidin-1-yl)hexan-1-one
CID 114678379
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
6-amino-4-ethyl-1-[4-(1-hydroxyethyl)piperidin-1-yl]hexan-1-one
CID 106835869
4-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181825
1-(4-methylpiperidin-1-yl)hexane-1,5-dione
CID 156884864
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N'-propanoylbutanehydrazide
CID 51362146
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione
CID 108536740
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione?
The IUPAC name of 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione (CID 163374134) is 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione.
What is the SMILES notation for 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione?
The canonical SMILES for 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione is CCC(CCC(C)=O)CCC(=O)N1CC(C)C1.
What is the InChIKey of 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione?
The InChIKey is FWKMLOOELWRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-13(6-5-12(3)16)7-8-14(17)15-9-11(2)10-15/h11,13H,4-10H2,1-3H3.
What are the key properties of 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione?
4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione has a molecular weight of 239.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylazetidin-1-yl)octane-1,7-dione is sourced from PubChem (CID 163374134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).