3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

C11H16O6 — CID 152599754

IUPAC3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCOC1=CCC(C)(C(=O)O)CC1(OC)C(=O)O
InChIInChI=1S/C11H16O6/c1-10(8(12)13)5-4-7(16-2)11(6-10,17-3)9(14)15/h4H,5-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYXGSRLNKDJGJLH-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.87
Rot. Bonds4

About 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 152599754) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID152599754
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCOC1=CCC(C)(C(=O)O)CC1(OC)C(=O)O
InChIInChI=1S/C11H16O6/c1-10(8(12)13)5-4-7(16-2)11(6-10,17-3)9(14)15/h4H,5-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYXGSRLNKDJGJLH-UHFFFAOYSA-N
XLogP0.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 152599754) is 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is COC1=CCC(C)(C(=O)O)CC1(OC)C(=O)O.
What is the InChIKey of 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is YXGSRLNKDJGJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-10(8(12)13)5-4-7(16-2)11(6-10,17-3)9(14)15/h4H,5-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 152599754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).