3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one

C11H19NO — CID 18320057

IUPAC3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCN(C)CC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H19NO/c1-11(2)6-5-10(13)7-9(11)8-12(3)4/h7H,5-6,8H2,1-4H3
InChIKeyYKKCJPQEBFURHG-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.86
Rot. Bonds2

About 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one

3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320057) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320057
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCN(C)CC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H19NO/c1-11(2)6-5-10(13)7-9(11)8-12(3)4/h7H,5-6,8H2,1-4H3
InChIKeyYKKCJPQEBFURHG-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one (CID 18320057) is 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one is CN(C)CC1=CC(=O)CCC1(C)C.
What is the InChIKey of 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is YKKCJPQEBFURHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2)6-5-10(13)7-9(11)8-12(3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one?
3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).