4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid

C10H12O6 — CID 19005279

IUPAC4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCOC1=CC(C(=O)O)=CCC1(OC)C(=O)O
InChIInChI=1S/C10H12O6/c1-15-7-5-6(8(11)12)3-4-10(7,16-2)9(13)14/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNGXPSYDLWREZRG-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.40
Rot. Bonds4

About 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid

4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 19005279) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID19005279
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCOC1=CC(C(=O)O)=CCC1(OC)C(=O)O
InChIInChI=1S/C10H12O6/c1-15-7-5-6(8(11)12)3-4-10(7,16-2)9(13)14/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNGXPSYDLWREZRG-UHFFFAOYSA-N
XLogP0.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 19005279) is 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid is COC1=CC(C(=O)O)=CCC1(OC)C(=O)O.
What is the InChIKey of 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is NGXPSYDLWREZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-7-5-6(8(11)12)3-4-10(7,16-2)9(13)14/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 19005279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).