3-methyl-5-propan-2-ylpyran-4-one

C9H12O2 — CID 59608700

IUPAC3-methyl-5-propan-2-ylpyran-4-one
SMILESCc1cocc(C(C)C)c1=O
InChIInChI=1S/C9H12O2/c1-6(2)8-5-11-4-7(3)9(8)10/h4-6H,1-3H3
InChIKeyFSVPLAOOWOEZES-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.07
Rot. Bonds1

About 3-methyl-5-propan-2-ylpyran-4-one

3-methyl-5-propan-2-ylpyran-4-one (PubChem CID 59608700) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methyl-5-propan-2-ylpyran-4-one.

Molecular Properties

Compound Name3-methyl-5-propan-2-ylpyran-4-one
PubChem CID59608700
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methyl-5-propan-2-ylpyran-4-one
SMILESCc1cocc(C(C)C)c1=O
InChIInChI=1S/C9H12O2/c1-6(2)8-5-11-4-7(3)9(8)10/h4-6H,1-3H3
InChIKeyFSVPLAOOWOEZES-UHFFFAOYSA-N
XLogP2.07
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-ylpyran-4-one?
The IUPAC name of 3-methyl-5-propan-2-ylpyran-4-one (CID 59608700) is 3-methyl-5-propan-2-ylpyran-4-one.
What is the SMILES notation for 3-methyl-5-propan-2-ylpyran-4-one?
The canonical SMILES for 3-methyl-5-propan-2-ylpyran-4-one is Cc1cocc(C(C)C)c1=O.
What is the InChIKey of 3-methyl-5-propan-2-ylpyran-4-one?
The InChIKey is FSVPLAOOWOEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6(2)8-5-11-4-7(3)9(8)10/h4-6H,1-3H3.
What are the key properties of 3-methyl-5-propan-2-ylpyran-4-one?
3-methyl-5-propan-2-ylpyran-4-one has a molecular weight of 152.19 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-ylpyran-4-one is sourced from PubChem (CID 59608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).