6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde

C8H8O2 — CID 88912357

IUPAC6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde
SMILESCOC1C=C=CC=C1C=O
InChIInChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2,4-6,8H,1H3
InChIKeyPUURHNYIJQUJAC-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.85
Rot. Bonds2

About 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde

6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde (PubChem CID 88912357) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde
PubChem CID88912357
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde
SMILESCOC1C=C=CC=C1C=O
InChIInChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2,4-6,8H,1H3
InChIKeyPUURHNYIJQUJAC-UHFFFAOYSA-N
XLogP0.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde?
The IUPAC name of 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde (CID 88912357) is 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde.
What is the SMILES notation for 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde?
The canonical SMILES for 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde is COC1C=C=CC=C1C=O.
What is the InChIKey of 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde?
The InChIKey is PUURHNYIJQUJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2,4-6,8H,1H3.
What are the key properties of 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde?
6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde has a molecular weight of 136.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycyclohexa-1,3,4-triene-1-carbaldehyde is sourced from PubChem (CID 88912357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).