(2S)-2-methyl-2-propanoyl-3H-pyran-4-one

C9H12O3 — CID 100917860

IUPAC(2S)-2-methyl-2-propanoyl-3H-pyran-4-one
SMILESCCC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C9H12O3/c1-3-8(11)9(2)6-7(10)4-5-12-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyPBLLPSLADZULQM-VIFPVBQESA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About (2S)-2-methyl-2-propanoyl-3H-pyran-4-one

(2S)-2-methyl-2-propanoyl-3H-pyran-4-one (PubChem CID 100917860) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2S)-2-methyl-2-propanoyl-3H-pyran-4-one.

Molecular Properties

Compound Name(2S)-2-methyl-2-propanoyl-3H-pyran-4-one
PubChem CID100917860
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2S)-2-methyl-2-propanoyl-3H-pyran-4-one
SMILESCCC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C9H12O3/c1-3-8(11)9(2)6-7(10)4-5-12-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyPBLLPSLADZULQM-VIFPVBQESA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-2-propanoyl-3H-pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-propanoyl-3H-pyran-4-one?
The IUPAC name of (2S)-2-methyl-2-propanoyl-3H-pyran-4-one (CID 100917860) is (2S)-2-methyl-2-propanoyl-3H-pyran-4-one.
What is the SMILES notation for (2S)-2-methyl-2-propanoyl-3H-pyran-4-one?
The canonical SMILES for (2S)-2-methyl-2-propanoyl-3H-pyran-4-one is CCC(=O)[C@]1(C)CC(=O)C=CO1.
What is the InChIKey of (2S)-2-methyl-2-propanoyl-3H-pyran-4-one?
The InChIKey is PBLLPSLADZULQM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O3/c1-3-8(11)9(2)6-7(10)4-5-12-9/h4-5H,3,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-2-propanoyl-3H-pyran-4-one?
(2S)-2-methyl-2-propanoyl-3H-pyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-propanoyl-3H-pyran-4-one is sourced from PubChem (CID 100917860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).