cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H18O8 — CID 175284754

IUPACcyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1C(C(=O)O)=CC(C)=CC1(OC)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C11H14O6.C6H4O2/c1-6-4-7(9(12)13)8(16-2)11(5-6,17-3)10(14)15;7-5-1-2-6(8)4-3-5/h4-5,8H,1-3H3,(H,12,13)(H,14,15);1-4H
InChIKeyWAQDARVNJLXRMW-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.69
Rot. Bonds4

About cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175284754) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175284754
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Namecyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1C(C(=O)O)=CC(C)=CC1(OC)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C11H14O6.C6H4O2/c1-6-4-7(9(12)13)8(16-2)11(5-6,17-3)10(14)15;7-5-1-2-6(8)4-3-5/h4-5,8H,1-3H3,(H,12,13)(H,14,15);1-4H
InChIKeyWAQDARVNJLXRMW-UHFFFAOYSA-N
XLogP0.69
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
cyclohexa-2,5-diene-1,4-dione;methoxymethane
CID 66691489
1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-3,7-dicarboxylic acid
CID 101162361
1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151357470
(3R)-3-methoxy-4,4-dimethylcyclopentene-1,2-dicarboxylic acid
CID 94037386
1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151940722
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide
CID 10856763
N-(6,6-dimethoxy-4-methylcyclohexa-2,4-dien-1-yl)-N-methylacetamide
CID 151748135
4-methoxycyclohexa-2,5-dien-1-one
CID 12917213
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid
CID 146167342

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175284754) is cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1C(C(=O)O)=CC(C)=CC1(OC)C(=O)O.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is WAQDARVNJLXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6.C6H4O2/c1-6-4-7(9(12)13)8(16-2)11(5-6,17-3)10(14)15;7-5-1-2-6(8)4-3-5/h4-5,8H,1-3H3,(H,12,13)(H,14,15);1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 350.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175284754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).