3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde

C12H18O5 — CID 139608628

IUPAC3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C)(C=O)C(OC)C(OC)=C1OC
InChIInChI=1S/C12H18O5/c1-12(7-13)6-8(14-2)9(15-3)10(16-4)11(12)17-5/h6-7,11H,1-5H3
InChIKeyKUCKTAOUHPLNKV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.25
Rot. Bonds5

About 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde

3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 139608628) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID139608628
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C)(C=O)C(OC)C(OC)=C1OC
InChIInChI=1S/C12H18O5/c1-12(7-13)6-8(14-2)9(15-3)10(16-4)11(12)17-5/h6-7,11H,1-5H3
InChIKeyKUCKTAOUHPLNKV-UHFFFAOYSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 87731936
4-Butoxy-3,5-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89605925
1-Iodo-3,4,6-trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 141512284
3,4,6-Triethoxy-1-iodocyclohexa-2,4-diene-1-carbaldehyde
CID 141512285
1-Iodo-3,4,6-tri(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde
CID 141512286
4,5,6,6-Tetramethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 145785165
1,4,5,6-Tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 151194435

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 139608628) is 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(C)(C=O)C(OC)C(OC)=C1OC.
What is the InChIKey of 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is KUCKTAOUHPLNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(7-13)6-8(14-2)9(15-3)10(16-4)11(12)17-5/h6-7,11H,1-5H3.
What are the key properties of 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 139608628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).