4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C13H17NO4 — CID 67160305

IUPAC4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCOC1=C(CCCC(N)=O)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H17NO4/c1-7-8(2)12(17)13(18-3)9(11(7)16)5-4-6-10(14)15/h4-6H2,1-3H3,(H2,14,15)
InChIKeyLIQJWWJHHXWZHP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds5

About 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 67160305) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID67160305
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCOC1=C(CCCC(N)=O)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H17NO4/c1-7-8(2)12(17)13(18-3)9(11(7)16)5-4-6-10(14)15/h4-6H2,1-3H3,(H2,14,15)
InChIKeyLIQJWWJHHXWZHP-UHFFFAOYSA-N
XLogP1.03
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
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-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 67160305) is 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is COC1=C(CCCC(N)=O)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is LIQJWWJHHXWZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-8(2)12(17)13(18-3)9(11(7)16)5-4-6-10(14)15/h4-6H2,1-3H3,(H2,14,15).
What are the key properties of 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 251.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 67160305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).