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

C9H12O3 — CID 161384085

IUPAC1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=CCC1(C=O)OC
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-5,7H,6H2,1-2H3
InChIKeyVSCJEUHFWLHUDN-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds3

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

1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 161384085) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID161384085
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC=CCC1(C=O)OC
InChIInChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-5,7H,6H2,1-2H3
InChIKeyVSCJEUHFWLHUDN-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxycyclohexa-2,4-diene-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

Related Compounds

1,3,5-Trimethoxybenzaldehyde
CID 18702169
p-Dimethoxybenzaldehyde
CID 20571334
Metadimethoxybenzaldehyd
CID 129721822
2,5-Bis(ethoxymethyl)furfural
CID 141263542
1,4-Dipropoxybenzaldehyde
CID 20571333
1,4-Diisopropoxybenzaldehyde
CID 20571336
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88244508
1,6-Dimethoxy-2-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 88254435
1,4-Dipentoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88337669
1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88338883
1,4-Diethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88339028
(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 130399513

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde (CID 161384085) is 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC=CCC1(C=O)OC.
What is the InChIKey of 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is VSCJEUHFWLHUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-5-3-4-6-9(8,7-10)12-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde?
1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 161384085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).