6-methyl-4-oxopyran-2-carbaldehyde

C7H6O3 — CID 12006525

IUPAC6-methyl-4-oxopyran-2-carbaldehyde
SMILESCc1cc(=O)cc(C=O)o1
InChIInChI=1S/C7H6O3/c1-5-2-6(9)3-7(4-8)10-5/h2-4H,1H3
InChIKeyHMONPSMNKSVPIC-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.76
Rot. Bonds1

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

6-methyl-4-oxopyran-2-carbaldehyde (PubChem CID 12006525) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 6-methyl-4-oxopyran-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-oxopyran-2-carbaldehyde
PubChem CID12006525
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name6-methyl-4-oxopyran-2-carbaldehyde
SMILESCc1cc(=O)cc(C=O)o1
InChIInChI=1S/C7H6O3/c1-5-2-6(9)3-7(4-8)10-5/h2-4H,1H3
InChIKeyHMONPSMNKSVPIC-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 6-methyl-4-oxopyran-2-carbaldehyde?
The IUPAC name of 6-methyl-4-oxopyran-2-carbaldehyde (CID 12006525) is 6-methyl-4-oxopyran-2-carbaldehyde.
What is the SMILES notation for 6-methyl-4-oxopyran-2-carbaldehyde?
The canonical SMILES for 6-methyl-4-oxopyran-2-carbaldehyde is Cc1cc(=O)cc(C=O)o1.
What is the InChIKey of 6-methyl-4-oxopyran-2-carbaldehyde?
The InChIKey is HMONPSMNKSVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c1-5-2-6(9)3-7(4-8)10-5/h2-4H,1H3.
What are the key properties of 6-methyl-4-oxopyran-2-carbaldehyde?
6-methyl-4-oxopyran-2-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 6-methyl-4-oxopyran-2-carbaldehyde is sourced from PubChem (CID 12006525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).