4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde

C12H18O3 — CID 87741980

IUPAC4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(C)C(C)(OC)C(C=O)C=C1
InChIInChI=1S/C12H18O3/c1-5-15-11-7-6-10(8-13)12(3,14-4)9(11)2/h6-8,10H,5H2,1-4H3
InChIKeyWPKZXIFSFJPFPB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds4

About 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde

4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87741980) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87741980
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(C)C(C)(OC)C(C=O)C=C1
InChIInChI=1S/C12H18O3/c1-5-15-11-7-6-10(8-13)12(3,14-4)9(11)2/h6-8,10H,5H2,1-4H3
InChIKeyWPKZXIFSFJPFPB-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
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 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde (CID 87741980) is 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde is CCOC1=C(C)C(C)(OC)C(C=O)C=C1.
What is the InChIKey of 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is WPKZXIFSFJPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-15-11-7-6-10(8-13)12(3,14-4)9(11)2/h6-8,10H,5H2,1-4H3.
What are the key properties of 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-methoxy-5,6-dimethylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87741980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).