2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C15H21NO4 — CID 142784559

IUPAC2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCC(O)(CCC1=C(C)C(=O)C(C)=C(C)C1=O)C(N)=O
InChIInChI=1S/C15H21NO4/c1-5-15(20,14(16)19)7-6-11-10(4)12(17)8(2)9(3)13(11)18/h20H,5-7H2,1-4H3,(H2,16,19)
InChIKeyOQSKFMQNWSTRAT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.20
Rot. Bonds5

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

2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 142784559) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID142784559
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCC(O)(CCC1=C(C)C(=O)C(C)=C(C)C1=O)C(N)=O
InChIInChI=1S/C15H21NO4/c1-5-15(20,14(16)19)7-6-11-10(4)12(17)8(2)9(3)13(11)18/h20H,5-7H2,1-4H3,(H2,16,19)
InChIKeyOQSKFMQNWSTRAT-UHFFFAOYSA-N
XLogP1.20
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.20
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-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide 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-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 142784559) is 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CCC(O)(CCC1=C(C)C(=O)C(C)=C(C)C1=O)C(N)=O.
What is the InChIKey of 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is OQSKFMQNWSTRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-15(20,14(16)19)7-6-11-10(4)12(17)8(2)9(3)13(11)18/h20H,5-7H2,1-4H3,(H2,16,19).
What are the key properties of 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 279.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 142784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).