3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

C13H14O6 — CID 68774350

IUPAC3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESCOC1=C(OC)C(=O)C(C=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C13H14O6/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5H,1-4H3,(H,16,17)
InChIKeyHLCWUWGXJOLZGX-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.99
Rot. Bonds4

About 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid

3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (PubChem CID 68774350) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
PubChem CID68774350
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
SMILESCOC1=C(OC)C(=O)C(C=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C13H14O6/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5H,1-4H3,(H,16,17)
InChIKeyHLCWUWGXJOLZGX-UHFFFAOYSA-N
XLogP0.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid (CID 68774350) is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is COC1=C(OC)C(=O)C(C=C(C)C(=O)O)=C(C)C1=O.
What is the InChIKey of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is HLCWUWGXJOLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-6(13(16)17)5-8-7(2)9(14)11(18-3)12(19-4)10(8)15/h5H,1-4H3,(H,16,17).
What are the key properties of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid?
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 68774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).