3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one

C12H21NO — CID 167644680

IUPAC3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one
SMILESC=C1CCC(CC(=O)C(C)C)CN1C
InChIInChI=1S/C12H21NO/c1-9(2)12(14)7-11-6-5-10(3)13(4)8-11/h9,11H,3,5-8H2,1-2,4H3
InChIKeyCNMJGSXBTLEXFZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds3

About 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one

3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one (PubChem CID 167644680) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one
PubChem CID167644680
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one
SMILESC=C1CCC(CC(=O)C(C)C)CN1C
InChIInChI=1S/C12H21NO/c1-9(2)12(14)7-11-6-5-10(3)13(4)8-11/h9,11H,3,5-8H2,1-2,4H3
InChIKeyCNMJGSXBTLEXFZ-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one (CID 167644680) is 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one is C=C1CCC(CC(=O)C(C)C)CN1C.
What is the InChIKey of 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one?
The InChIKey is CNMJGSXBTLEXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)12(14)7-11-6-5-10(3)13(4)8-11/h9,11H,3,5-8H2,1-2,4H3.
What are the key properties of 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one?
3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyl-6-methylidenepiperidin-3-yl)butan-2-one is sourced from PubChem (CID 167644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).