3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid

C14H19NO4 — CID 14415092

IUPAC3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
SMILESCNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C14H19NO4/c1-7-10(14(3,4)6-9(16)17)13(19)11(15-5)8(2)12(7)18/h15H,6H2,1-5H3,(H,16,17)
InChIKeyVJWXPHVZMRAEKJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds4

About 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid

3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid (PubChem CID 14415092) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
PubChem CID14415092
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
SMILESCNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)O)C1=O
InChIInChI=1S/C14H19NO4/c1-7-10(14(3,4)6-9(16)17)13(19)11(15-5)8(2)12(7)18/h15H,6H2,1-5H3,(H,16,17)
InChIKeyVJWXPHVZMRAEKJ-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.45
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 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid (CID 14415092) is 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid is CNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)O)C1=O.
What is the InChIKey of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The InChIKey is VJWXPHVZMRAEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-7-10(14(3,4)6-9(16)17)13(19)11(15-5)8(2)12(7)18/h15H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 14415092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).