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

C12H18O5 — CID 151194435

IUPAC1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=C(OC)C(OC)C(C=O)(OC)C=C1C
InChIInChI=1S/C12H18O5/c1-8-6-12(7-13,17-5)11(16-4)10(15-3)9(8)14-2/h6-7,11H,1-5H3
InChIKeyNGZNYBSWVFEVAA-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds5

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

1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 151194435) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID151194435
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=C(OC)C(OC)C(C=O)(OC)C=C1C
InChIInChI=1S/C12H18O5/c1-8-6-12(7-13,17-5)11(16-4)10(15-3)9(8)14-2/h6-7,11H,1-5H3
InChIKeyNGZNYBSWVFEVAA-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
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

1,3,5-Trimethoxybenzaldehyde
CID 18702169
Metadimethoxybenzaldehyd
CID 129721822
2,5-Bis(ethoxymethyl)furfural
CID 141263542
5-Acetyl-3,4,5-trimethoxybenzene
CID 171390657
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88244508
1,6-Dimethoxy-2-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 88254435
(1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 130399513
3,4,5,6-Tetramethoxy-1-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 139608628
1,6-Dimethoxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140580487
1,2-Dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140580503
4,5-Dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141178076
1,2,4-Trimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 141460443

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 151194435) is 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is COC1=C(OC)C(OC)C(C=O)(OC)C=C1C.
What is the InChIKey of 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NGZNYBSWVFEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-6-12(7-13,17-5)11(16-4)10(15-3)9(8)14-2/h6-7,11H,1-5H3.
What are the key properties of 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetramethoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 151194435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).