3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane

C11H18O3 — CID 145074684

IUPAC3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane
SMILESCC.COC1=CCC(C=O)C=C1OC
InChIInChI=1S/C9H12O3.C2H6/c1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyABMPLBHOSVSNBK-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.29
Rot. Bonds3

About 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane

3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane (PubChem CID 145074684) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane.

Molecular Properties

Compound Name3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane
PubChem CID145074684
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane
SMILESCC.COC1=CCC(C=O)C=C1OC
InChIInChI=1S/C9H12O3.C2H6/c1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyABMPLBHOSVSNBK-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.29
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-2,4-diene-1-carbaldehyde;ethane?
The IUPAC name of 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane (CID 145074684) is 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane.
What is the SMILES notation for 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane?
The canonical SMILES for 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane is CC.COC1=CCC(C=O)C=C1OC.
What is the InChIKey of 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane?
The InChIKey is ABMPLBHOSVSNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C2H6/c1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h4-7H,3H2,1-2H3;1-2H3.
What are the key properties of 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane?
3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane has a molecular weight of 198.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxycyclohexa-2,4-diene-1-carbaldehyde;ethane is sourced from PubChem (CID 145074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).