5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

C9H12O4 — CID 140580498

IUPAC5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(O)OC
InChIInChI=1S/C9H12O4/c1-12-8-4-3-7(6-10)5-9(8,11)13-2/h3-4,6,11H,5H2,1-2H3
InChIKeyGCCBALKJSVRAQA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.38
Rot. Bonds3

About 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 140580498) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID140580498
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC=C(C=O)CC1(O)OC
InChIInChI=1S/C9H12O4/c1-12-8-4-3-7(6-10)5-9(8,11)13-2/h3-4,6,11H,5H2,1-2H3
InChIKeyGCCBALKJSVRAQA-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 140580498) is 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC=C(C=O)CC1(O)OC.
What is the InChIKey of 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is GCCBALKJSVRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8-4-3-7(6-10)5-9(8,11)13-2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 140580498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).