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

C9H12O4 — CID 174964378

IUPAC4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CCC1(C=O)OC
InChIInChI=1S/C9H12O4/c1-12-8-5-7(11)3-4-9(8,6-10)13-2/h3,5-6,11H,4H2,1-2H3
InChIKeyWMQMBBXWDMFZDK-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.95
Rot. Bonds3

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

4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 174964378) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID174964378
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(O)=CCC1(C=O)OC
InChIInChI=1S/C9H12O4/c1-12-8-5-7(11)3-4-9(8,6-10)13-2/h3,5-6,11H,4H2,1-2H3
InChIKeyWMQMBBXWDMFZDK-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Trimethoxybenzaldehyde
CID 18702169
2,5-Bis(ethoxymethyl)furfural
CID 141263542
1-Hydroxy-4-methoxybenzaldehyde
CID 86651913
1-Hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88009664
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88244508
(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 130399513
4-Hydroxy-2,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 130411303
1,2-Dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140580503
4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141059555
5-Ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141062124
1,2,4-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 141460443
4-(Hydroxymethyl)-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 141477321

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (CID 174964378) is 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(O)=CCC1(C=O)OC.
What is the InChIKey of 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is WMQMBBXWDMFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8-5-7(11)3-4-9(8,6-10)13-2/h3,5-6,11H,4H2,1-2H3.
What are the key properties of 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 174964378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).