4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide

C17H25NO4 — CID 142799728

IUPAC4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide
SMILESCC1=C(C)C(=O)C(CCC(CC(C)(C)O)C(N)=O)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-9-10(2)15(20)13(11(3)14(9)19)7-6-12(16(18)21)8-17(4,5)22/h12,22H,6-8H2,1-5H3,(H2,18,21)
InChIKeyLQBLZDZIAWHYDE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.83
Rot. Bonds6

About 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide

4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide (PubChem CID 142799728) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide
PubChem CID142799728
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide
SMILESCC1=C(C)C(=O)C(CCC(CC(C)(C)O)C(N)=O)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-9-10(2)15(20)13(11(3)14(9)19)7-6-12(16(18)21)8-17(4,5)22/h12,22H,6-8H2,1-5H3,(H2,18,21)
InChIKeyLQBLZDZIAWHYDE-UHFFFAOYSA-N
XLogP1.83
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.83
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 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide?
The IUPAC name of 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide (CID 142799728) is 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide.
What is the SMILES notation for 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide?
The canonical SMILES for 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide is CC1=C(C)C(=O)C(CCC(CC(C)(C)O)C(N)=O)=C(C)C1=O.
What is the InChIKey of 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide?
The InChIKey is LQBLZDZIAWHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-9-10(2)15(20)13(11(3)14(9)19)7-6-12(16(18)21)8-17(4,5)22/h12,22H,6-8H2,1-5H3,(H2,18,21).
What are the key properties of 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide?
4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide has a molecular weight of 307.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-2-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]pentanamide is sourced from PubChem (CID 142799728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).