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

C17H25NO4 — CID 91168091

IUPAC2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide
SMILESCCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-6-7-12(8-17(5,22)16(18)21)13-11(4)14(19)9(2)10(3)15(13)20/h12,22H,6-8H2,1-5H3,(H2,18,21)
InChIKeyAFMRVSGVNZUBSQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.83
Rot. Bonds6

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

2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide (PubChem CID 91168091) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide
PubChem CID91168091
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide
SMILESCCCC(CC(C)(O)C(N)=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-6-7-12(8-17(5,22)16(18)21)13-11(4)14(19)9(2)10(3)15(13)20/h12,22H,6-8H2,1-5H3,(H2,18,21)
InChIKeyAFMRVSGVNZUBSQ-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 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide?
The IUPAC name of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide (CID 91168091) is 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide?
The canonical SMILES for 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide is CCCC(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)heptanamide?
The InChIKey is AFMRVSGVNZUBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-7-12(8-17(5,22)16(18)21)13-11(4)14(19)9(2)10(3)15(13)20/h12,22H,6-8H2,1-5H3,(H2,18,21).
What are the key properties of 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide?
2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide 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 2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanamide is sourced from PubChem (CID 91168091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).