3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one

C13H23NO — CID 18320222

IUPAC3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCN(CC)CC1=CC(=O)CCC1(C)C
InChIInChI=1S/C13H23NO/c1-5-14(6-2)10-11-9-12(15)7-8-13(11,3)4/h9H,5-8,10H2,1-4H3
InChIKeyQPTGYMOSFMSVOO-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds4

About 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one

3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320222) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320222
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCN(CC)CC1=CC(=O)CCC1(C)C
InChIInChI=1S/C13H23NO/c1-5-14(6-2)10-11-9-12(15)7-8-13(11,3)4/h9H,5-8,10H2,1-4H3
InChIKeyQPTGYMOSFMSVOO-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320222) is 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is CCN(CC)CC1=CC(=O)CCC1(C)C.
What is the InChIKey of 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is QPTGYMOSFMSVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-14(6-2)10-11-9-12(15)7-8-13(11,3)4/h9H,5-8,10H2,1-4H3.
What are the key properties of 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).