4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one

C9H12O3 — CID 54750380

IUPAC4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one
SMILESCc1c(O)cc(C(C)C)oc1=O
InChIInChI=1S/C9H12O3/c1-5(2)8-4-7(10)6(3)9(11)12-8/h4-5,10H,1-3H3
InChIKeySRGRIOXSONGZCM-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.78
Rot. Bonds1

About 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one

4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one (PubChem CID 54750380) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one
PubChem CID54750380
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one
SMILESCc1c(O)cc(C(C)C)oc1=O
InChIInChI=1S/C9H12O3/c1-5(2)8-4-7(10)6(3)9(11)12-8/h4-5,10H,1-3H3
InChIKeySRGRIOXSONGZCM-UHFFFAOYSA-N
XLogP1.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one (CID 54750380) is 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one is Cc1c(O)cc(C(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one?
The InChIKey is SRGRIOXSONGZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5(2)8-4-7(10)6(3)9(11)12-8/h4-5,10H,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one?
4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-propan-2-ylpyran-2-one is sourced from PubChem (CID 54750380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).