3-methyl-2-oxopyran-4-carbaldehyde

C7H6O3 — CID 11275038

IUPAC3-methyl-2-oxopyran-4-carbaldehyde
SMILESCc1c(C=O)ccoc1=O
InChIInChI=1S/C7H6O3/c1-5-6(4-8)2-3-10-7(5)9/h2-4H,1H3
InChIKeyNAEYUOIQSWAXOO-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.76
Rot. Bonds1

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

3-methyl-2-oxopyran-4-carbaldehyde (PubChem CID 11275038) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 3-methyl-2-oxopyran-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxopyran-4-carbaldehyde
PubChem CID11275038
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name3-methyl-2-oxopyran-4-carbaldehyde
SMILESCc1c(C=O)ccoc1=O
InChIInChI=1S/C7H6O3/c1-5-6(4-8)2-3-10-7(5)9/h2-4H,1H3
InChIKeyNAEYUOIQSWAXOO-UHFFFAOYSA-N
XLogP0.76
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.76
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-methyl-2-oxopyran-4-carbaldehyde?
The IUPAC name of 3-methyl-2-oxopyran-4-carbaldehyde (CID 11275038) is 3-methyl-2-oxopyran-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxopyran-4-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxopyran-4-carbaldehyde is Cc1c(C=O)ccoc1=O.
What is the InChIKey of 3-methyl-2-oxopyran-4-carbaldehyde?
The InChIKey is NAEYUOIQSWAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-5-6(4-8)2-3-10-7(5)9/h2-4H,1H3.
What are the key properties of 3-methyl-2-oxopyran-4-carbaldehyde?
3-methyl-2-oxopyran-4-carbaldehyde has a molecular weight of 138.12 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxopyran-4-carbaldehyde is sourced from PubChem (CID 11275038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).