2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde

C9H12O3 — CID 123874984

IUPAC2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde
SMILESCOC1=C(C=O)C(OC)C=CC1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-4,6,8H,5H2,1-2H3
InChIKeyFROYVOGEFGMYKK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds3

About 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde

2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 123874984) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde
PubChem CID123874984
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde
SMILESCOC1=C(C=O)C(OC)C=CC1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-4,6,8H,5H2,1-2H3
InChIKeyFROYVOGEFGMYKK-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydro-2,6-dimethyl-2H-pyran-3-carboxaldehyde
CID 12645690
2-[(2R,6R)-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 162412184
2-(5-methyl-3,6-dihydro-2H-pyran-2-yl)acetaldehyde
CID 23549514
8aH-chromene-4-carbaldehyde
CID 57302160
2,6-Dimethoxybenzene-4-ide-1-carbaldehyde;tungsten
CID 57846856
(2E)-2-(2H-pyran-2-yl)octa-2,7-dienal
CID 88005517
6-Methoxycyclohexa-1,3,4-triene-1-carbaldehyde
CID 88912357
3,4-Dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89223195
1,3-Dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89241989
2-Methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde
CID 89272165
2,6-Dimethoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 89275415
(E)-4-(2,3-dihydrofuran-2-yl)-3-methylbut-3-enal
CID 90902446

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde (CID 123874984) is 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde is COC1=C(C=O)C(OC)C=CC1.
What is the InChIKey of 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is FROYVOGEFGMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde?
2,6-dimethoxycyclohexa-1,4-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 2,6-dimethoxycyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 123874984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).