4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

C9H12O4 — CID 130411303

IUPAC4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CC(OC)C1C=O
InChIInChI=1S/C9H12O4/c1-12-8-3-6(11)4-9(13-2)7(8)5-10/h3-5,7-8,11H,1-2H3
InChIKeyIDTKNWJIOPVDII-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.80
Rot. Bonds3

About 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde

4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 130411303) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID130411303
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CC(OC)C1C=O
InChIInChI=1S/C9H12O4/c1-12-8-3-6(11)4-9(13-2)7(8)5-10/h3-5,7-8,11H,1-2H3
InChIKeyIDTKNWJIOPVDII-UHFFFAOYSA-N
XLogP0.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (CID 130411303) is 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(O)=CC(OC)C1C=O.
What is the InChIKey of 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IDTKNWJIOPVDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8-3-6(11)4-9(13-2)7(8)5-10/h3-5,7-8,11H,1-2H3.
What are the key properties of 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 130411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).