5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde

C11H12O4 — CID 89033644

IUPAC5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCC(=O)C1=CC(=O)C(OC)=CC1C=O
InChIInChI=1S/C11H12O4/c1-3-9(13)8-5-10(14)11(15-2)4-7(8)6-12/h4-7H,3H2,1-2H3
InChIKeyKDIISJNMSHCANU-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.82
Rot. Bonds4

About 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde

5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 89033644) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde
PubChem CID89033644
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCC(=O)C1=CC(=O)C(OC)=CC1C=O
InChIInChI=1S/C11H12O4/c1-3-9(13)8-5-10(14)11(15-2)4-7(8)6-12/h4-7H,3H2,1-2H3
InChIKeyKDIISJNMSHCANU-UHFFFAOYSA-N
XLogP0.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde (CID 89033644) is 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde is CCC(=O)C1=CC(=O)C(OC)=CC1C=O.
What is the InChIKey of 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is KDIISJNMSHCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-9(13)8-5-10(14)11(15-2)4-7(8)6-12/h4-7H,3H2,1-2H3.
What are the key properties of 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde?
5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 208.21 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxo-2-propanoylcyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 89033644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).