2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde

C12H18O5 — CID 88670802

IUPAC2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCOC1=C(OC)C(OC)C(CC=O)(OC)C=C1
InChIInChI=1S/C12H18O5/c1-14-9-5-6-12(17-4,7-8-13)11(16-3)10(9)15-2/h5-6,8,11H,7H2,1-4H3
InChIKeyZQTGJDUKBRBYAI-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds6

About 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde

2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 88670802) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID88670802
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCOC1=C(OC)C(OC)C(CC=O)(OC)C=C1
InChIInChI=1S/C12H18O5/c1-14-9-5-6-12(17-4,7-8-13)11(16-3)10(9)15-2/h5-6,8,11H,7H2,1-4H3
InChIKeyZQTGJDUKBRBYAI-UHFFFAOYSA-N
XLogP1.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde (CID 88670802) is 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde is COC1=C(OC)C(OC)C(CC=O)(OC)C=C1.
What is the InChIKey of 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is ZQTGJDUKBRBYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-14-9-5-6-12(17-4,7-8-13)11(16-3)10(9)15-2/h5-6,8,11H,7H2,1-4H3.
What are the key properties of 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6-tetramethoxycyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 88670802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).