4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde

C10H10O3 — CID 88672005

IUPAC4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=CC(=C=O)C(C=O)C=C1
InChIInChI=1S/C10H10O3/c1-2-13-10-4-3-8(6-11)9(5-10)7-12/h3-6,8H,2H2,1H3
InChIKeyBUODKHWXBMCHFS-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.05
Rot. Bonds3

About 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde

4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 88672005) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID88672005
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1=CC(=C=O)C(C=O)C=C1
InChIInChI=1S/C10H10O3/c1-2-13-10-4-3-8(6-11)9(5-10)7-12/h3-6,8H,2H2,1H3
InChIKeyBUODKHWXBMCHFS-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde (CID 88672005) is 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde is CCOC1=CC(=C=O)C(C=O)C=C1.
What is the InChIKey of 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is BUODKHWXBMCHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-13-10-4-3-8(6-11)9(5-10)7-12/h3-6,8H,2H2,1H3.
What are the key properties of 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 88672005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).