3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid

C13H16O4 — CID 3035632

IUPAC3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
SMILESCC1=CC(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-7-5-9(14)11(8(2)12(7)17)13(3,4)6-10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyJHOMCQALRKZDFZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds3

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

3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid (PubChem CID 3035632) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
PubChem CID3035632
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
SMILESCC1=CC(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-7-5-9(14)11(8(2)12(7)17)13(3,4)6-10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyJHOMCQALRKZDFZ-UHFFFAOYSA-N
XLogP1.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid (CID 3035632) is 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid is CC1=CC(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O.
What is the InChIKey of 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The InChIKey is JHOMCQALRKZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-5-9(14)11(8(2)12(7)17)13(3,4)6-10(15)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 3035632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).