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

C12H12O6 — CID 67627255

IUPAC2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H12O6/c1-5-7(6(2)12(15)16)9(14)11(18-4)10(17-3)8(5)13/h2H2,1,3-4H3,(H,15,16)
InChIKeyHDOZTKWMVQZDJJ-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.60
Rot. Bonds4

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

2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid (PubChem CID 67627255) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
PubChem CID67627255
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H12O6/c1-5-7(6(2)12(15)16)9(14)11(18-4)10(17-3)8(5)13/h2H2,1,3-4H3,(H,15,16)
InChIKeyHDOZTKWMVQZDJJ-UHFFFAOYSA-N
XLogP0.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.60
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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Related Compounds

3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
CID 68774350
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid
CID 68771731
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
CID 13385982
2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 22966629
(2Z,6E,10E,14E,18E,22E)-24-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14,18,22-hexamethyltetracosa-2,6,10,14,18,22-hexaenoic acid
CID 67947642
(E)-3-(2-chloro-4,5-dimethoxy-3-methylidene-6-oxocyclohexa-1,4-dien-1-yl)-2-methylprop-2-enoic acid
CID 143782746
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
CID 143782707
(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl dihydrogen phosphate
CID 59271028
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
5-hydroxy-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 10583219
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid (CID 67627255) is 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid is C=C(C(=O)O)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is HDOZTKWMVQZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-5-7(6(2)12(15)16)9(14)11(18-4)10(17-3)8(5)13/h2H2,1,3-4H3,(H,15,16).
What are the key properties of 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 252.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 67627255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).