6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde

C9H8O3 — CID 585374

IUPAC6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOc1cc(C=O)cccc1=O
InChIInChI=1S/C9H8O3/c1-12-9-5-7(6-10)3-2-4-8(9)11/h2-6H,1H3
InChIKeyJANAOPYUDBCYII-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.87
Rot. Bonds2

About 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde

6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 585374) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID585374
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOc1cc(C=O)cccc1=O
InChIInChI=1S/C9H8O3/c1-12-9-5-7(6-10)3-2-4-8(9)11/h2-6H,1H3
InChIKeyJANAOPYUDBCYII-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.87
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 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde (CID 585374) is 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde is COc1cc(C=O)cccc1=O.
What is the InChIKey of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is JANAOPYUDBCYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-12-9-5-7(6-10)3-2-4-8(9)11/h2-6H,1H3.
What are the key properties of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde?
6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 164.16 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 585374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).