2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide

C16H23NO4 — CID 90787857

IUPAC2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide
SMILESCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-6-11(7-16(5,21)15(17)20)12-10(4)13(18)8(2)9(3)14(12)19/h11,21H,6-7H2,1-5H3,(H2,17,20)
InChIKeyPSTBOONMBMGKCZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.44
Rot. Bonds5

About 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide

2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide (PubChem CID 90787857) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide
PubChem CID90787857
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide
SMILESCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-6-11(7-16(5,21)15(17)20)12-10(4)13(18)8(2)9(3)14(12)19/h11,21H,6-7H2,1-5H3,(H2,17,20)
InChIKeyPSTBOONMBMGKCZ-UHFFFAOYSA-N
XLogP1.44
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide?
The IUPAC name of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide (CID 90787857) is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide?
The canonical SMILES for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide is CCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide?
The InChIKey is PSTBOONMBMGKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-11(7-16(5,21)15(17)20)12-10(4)13(18)8(2)9(3)14(12)19/h11,21H,6-7H2,1-5H3,(H2,17,20).
What are the key properties of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide?
2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide has a molecular weight of 293.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanamide is sourced from PubChem (CID 90787857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).