2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal

C9H12O3 — CID 130035451

IUPAC2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal
SMILESCC(C=O)CC1OCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyWSFPDUBAWNVCJY-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.74
Rot. Bonds3

About 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal

2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal (PubChem CID 130035451) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal
PubChem CID130035451
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal
SMILESCC(C=O)CC1OCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyWSFPDUBAWNVCJY-UHFFFAOYSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(5-oxo-2H-pyran-2-yl)propanal
CID 44351567
2-methyl-3-(6-methyl-5-oxo-2H-pyran-2-yl)propanal
CID 44351602
(2R)-2-[(2R,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727107
(6R)-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
CID 15747722
2-methyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propanal
CID 15747725
2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propanal
CID 15747726
5-Methoxy-4-oxocyclohex-2-ene-1-carbaldehyde
CID 91342175
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
CID 91512857
6-propan-2-yl-2H-pyran-5-one
CID 149158933
(2R)-2-[(2S,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727108
(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
CID 15747714
2-methyl-3-[(2S,6S)-2-methyl-5-oxo-2H-pyran-6-yl]propanal
CID 15747716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal?
The IUPAC name of 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal (CID 130035451) is 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal.
What is the SMILES notation for 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal?
The canonical SMILES for 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal is CC(C=O)CC1OCC=CC1=O.
What is the InChIKey of 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal?
The InChIKey is WSFPDUBAWNVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(6-10)5-9-8(11)3-2-4-12-9/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal?
2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal has a molecular weight of 168.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxo-2H-pyran-6-yl)propanal is sourced from PubChem (CID 130035451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).