2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C15H23NO3 — CID 170263875

IUPAC2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCNC(O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H23NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h11,16-17H,7H2,1-6H3
InChIKeyBOWDVEOQCWVTSC-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 170263875) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID170263875
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCNC(O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H23NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h11,16-17H,7H2,1-6H3
InChIKeyBOWDVEOQCWVTSC-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl-dimethylazanium
CID 101353562

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 170263875) is 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CNC(O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BOWDVEOQCWVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h11,16-17H,7H2,1-6H3.
What are the key properties of 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 265.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170263875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).