5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde

C10H10O3 — CID 123362321

IUPAC5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde
SMILESCOC1=C=CC=C(C=O)C=C1OC
InChIInChI=1S/C10H10O3/c1-12-9-5-3-4-8(7-11)6-10(9)13-2/h3-4,6-7H,1-2H3
InChIKeyJRNZYESRKKARGS-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.34
Rot. Bonds3

About 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde

5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde (PubChem CID 123362321) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde.

Molecular Properties

Compound Name5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde
PubChem CID123362321
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde
SMILESCOC1=C=CC=C(C=O)C=C1OC
InChIInChI=1S/C10H10O3/c1-12-9-5-3-4-8(7-11)6-10(9)13-2/h3-4,6-7H,1-2H3
InChIKeyJRNZYESRKKARGS-UHFFFAOYSA-N
XLogP1.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The IUPAC name of 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde (CID 123362321) is 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde.
What is the SMILES notation for 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The canonical SMILES for 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde is COC1=C=CC=C(C=O)C=C1OC.
What is the InChIKey of 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The InChIKey is JRNZYESRKKARGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-12-9-5-3-4-8(7-11)6-10(9)13-2/h3-4,6-7H,1-2H3.
What are the key properties of 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde is sourced from PubChem (CID 123362321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).