3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

C9H12O3 — CID 154533883

IUPAC3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=C(OC)CCC(C=O)=C1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5-6H,3-4H2,1-2H3
InChIKeyNCYIUYHRAPMVOF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds3

About 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 154533883) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID154533883
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=C(OC)CCC(C=O)=C1
InChIInChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5-6H,3-4H2,1-2H3
InChIKeyNCYIUYHRAPMVOF-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 154533883) is 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=C(OC)CCC(C=O)=C1.
What is the InChIKey of 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NCYIUYHRAPMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 154533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).