4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one

C13H21NO — CID 54246793

IUPAC4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one
SMILESCC1(C)C=C(CC2CCNC2)C(=O)CC1
InChIInChI=1S/C13H21NO/c1-13(2)5-3-12(15)11(8-13)7-10-4-6-14-9-10/h8,10,14H,3-7,9H2,1-2H3
InChIKeyQTVCEYJXWLKNCK-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.30
Rot. Bonds2

About 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one

4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one (PubChem CID 54246793) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one
PubChem CID54246793
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one
SMILESCC1(C)C=C(CC2CCNC2)C(=O)CC1
InChIInChI=1S/C13H21NO/c1-13(2)5-3-12(15)11(8-13)7-10-4-6-14-9-10/h8,10,14H,3-7,9H2,1-2H3
InChIKeyQTVCEYJXWLKNCK-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one (CID 54246793) is 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one is CC1(C)C=C(CC2CCNC2)C(=O)CC1.
What is the InChIKey of 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is QTVCEYJXWLKNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-13(2)5-3-12(15)11(8-13)7-10-4-6-14-9-10/h8,10,14H,3-7,9H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one?
4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(pyrrolidin-3-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 54246793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).