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

C18H27NO4 — CID 91342695

IUPAC2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide
SMILESCCCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-6-7-8-13(9-18(5,23)17(19)22)14-12(4)15(20)10(2)11(3)16(14)21/h13,23H,6-9H2,1-5H3,(H2,19,22)
InChIKeyOLOLFOVXODMLIH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.22
Rot. Bonds7

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

2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide (PubChem CID 91342695) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide
PubChem CID91342695
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide
SMILESCCCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-6-7-8-13(9-18(5,23)17(19)22)14-12(4)15(20)10(2)11(3)16(14)21/h13,23H,6-9H2,1-5H3,(H2,19,22)
InChIKeyOLOLFOVXODMLIH-UHFFFAOYSA-N
XLogP2.22
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.22
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'}

Analyze 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)octanamide?
The IUPAC name of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide (CID 91342695) is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide?
The canonical SMILES for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide is CCCCC(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)octanamide?
The InChIKey is OLOLFOVXODMLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-7-8-13(9-18(5,23)17(19)22)14-12(4)15(20)10(2)11(3)16(14)21/h13,23H,6-9H2,1-5H3,(H2,19,22).
What are the key properties of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide?
2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanamide has a molecular weight of 321.42 g/mol, XLogP of 2.22, 7 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)octanamide is sourced from PubChem (CID 91342695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).