4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde

C8H8O4 — CID 11052041

IUPAC4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde
SMILESCOc1cc(C)oc(=O)c1C=O
InChIInChI=1S/C8H8O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3-4H,1-2H3
InChIKeyPSTKEOZTVODBQB-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.77
Rot. Bonds2

About 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde

4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde (PubChem CID 11052041) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde
PubChem CID11052041
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde
SMILESCOc1cc(C)oc(=O)c1C=O
InChIInChI=1S/C8H8O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3-4H,1-2H3
InChIKeyPSTKEOZTVODBQB-UHFFFAOYSA-N
XLogP0.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.77
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 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde?
The IUPAC name of 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde (CID 11052041) is 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde.
What is the SMILES notation for 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde?
The canonical SMILES for 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde is COc1cc(C)oc(=O)c1C=O.
What is the InChIKey of 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde?
The InChIKey is PSTKEOZTVODBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5-3-7(11-2)6(4-9)8(10)12-5/h3-4H,1-2H3.
What are the key properties of 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde?
4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-2-oxopyran-3-carbaldehyde is sourced from PubChem (CID 11052041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).