2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione

C19H27NO3 — CID 67159776

IUPAC2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC(C)CC(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C19H27NO3/c1-12(11-17(21)20-8-6-5-7-9-20)10-16-15(4)18(22)13(2)14(3)19(16)23/h12H,5-11H2,1-4H3
InChIKeyUIMQLJFOLHRVFC-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.22
Rot. Bonds4

About 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67159776) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67159776
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC(C)CC(=O)N2CCCCC2)=C(C)C1=O
InChIInChI=1S/C19H27NO3/c1-12(11-17(21)20-8-6-5-7-9-20)10-16-15(4)18(22)13(2)14(3)19(16)23/h12H,5-11H2,1-4H3
InChIKeyUIMQLJFOLHRVFC-UHFFFAOYSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
CID 11970583
Phlegmariurine B
CID 179734
(4S,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
CID 21125414
(4R,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
CID 101372154
(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
CID 162957427
1,1-dimethylethyl 5-methyl-6-oxo-3,4,6,7,8,8a-hexahydro-2(1H)-isoquinolinecarboxylate
CID 54756909
2-[4-(4-Fluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159507
2-[4-(4-Fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159920
2-[4-(4,4-Difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67160009
1-(4-Fluoropiperidin-1-yl)-2-methyl-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
CID 68639262
Tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
CID 176653741
1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
CID 86316241

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 67159776) is 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC(C)CC(=O)N2CCCCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UIMQLJFOLHRVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(11-17(21)20-8-6-5-7-9-20)10-16-15(4)18(22)13(2)14(3)19(16)23/h12H,5-11H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 317.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).