3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one

C13H19NO2 — CID 135759156

IUPAC3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
SMILESCC1CN=C(C2=C(O)CC(C)(C)CC2=O)C1
InChIInChI=1S/C13H19NO2/c1-8-4-9(14-7-8)12-10(15)5-13(2,3)6-11(12)16/h8,15H,4-7H2,1-3H3
InChIKeyPFROFQHDSHTXIF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.67
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one (PubChem CID 135759156) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
PubChem CID135759156
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one
SMILESCC1CN=C(C2=C(O)CC(C)(C)CC2=O)C1
InChIInChI=1S/C13H19NO2/c1-8-4-9(14-7-8)12-10(15)5-13(2,3)6-11(12)16/h8,15H,4-7H2,1-3H3
InChIKeyPFROFQHDSHTXIF-UHFFFAOYSA-N
XLogP2.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one with MolForge

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Related Compounds

3-hydroxy-5,5-dimethyl-2-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
CID 135759142
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135759138
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
CID 135489620
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137083423
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
CID 135508587
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
5-butan-2-yl-3-hydroxy-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-2-en-1-one
CID 135759157
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
3-hydroxy-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 1234939
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
CID 136722325
3,5-dimethyl-3,4-dihydro-2H-pyrrole;ethane
CID 91030632

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one (CID 135759156) is 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one is CC1CN=C(C2=C(O)CC(C)(C)CC2=O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one?
The InChIKey is PFROFQHDSHTXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-4-9(14-7-8)12-10(15)5-13(2,3)6-11(12)16/h8,15H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135759156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).