6-methyl-6-propan-2-ylpyran-2,5-dione

C9H12O3 — CID 135075553

IUPAC6-methyl-6-propan-2-ylpyran-2,5-dione
SMILESCC(C)C1(C)OC(=O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6(2)9(3)7(10)4-5-8(11)12-9/h4-6H,1-3H3
InChIKeyCTFCRSWCIULFIP-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About 6-methyl-6-propan-2-ylpyran-2,5-dione

6-methyl-6-propan-2-ylpyran-2,5-dione (PubChem CID 135075553) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-methyl-6-propan-2-ylpyran-2,5-dione.

Molecular Properties

Compound Name6-methyl-6-propan-2-ylpyran-2,5-dione
PubChem CID135075553
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-methyl-6-propan-2-ylpyran-2,5-dione
SMILESCC(C)C1(C)OC(=O)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6(2)9(3)7(10)4-5-8(11)12-9/h4-6H,1-3H3
InChIKeyCTFCRSWCIULFIP-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-6-propan-2-ylpyran-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
6,6-Dimethylpyran-2,5-dione
CID 11018948
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
(3R)-3-ethyl-2,2-dimethyl-3H-pyran-6-one
CID 138984655
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373
3-Acetoxy-2,3-dimethyl-cyclopentenone
CID 13517259

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-propan-2-ylpyran-2,5-dione?
The IUPAC name of 6-methyl-6-propan-2-ylpyran-2,5-dione (CID 135075553) is 6-methyl-6-propan-2-ylpyran-2,5-dione.
What is the SMILES notation for 6-methyl-6-propan-2-ylpyran-2,5-dione?
The canonical SMILES for 6-methyl-6-propan-2-ylpyran-2,5-dione is CC(C)C1(C)OC(=O)C=CC1=O.
What is the InChIKey of 6-methyl-6-propan-2-ylpyran-2,5-dione?
The InChIKey is CTFCRSWCIULFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)9(3)7(10)4-5-8(11)12-9/h4-6H,1-3H3.
What are the key properties of 6-methyl-6-propan-2-ylpyran-2,5-dione?
6-methyl-6-propan-2-ylpyran-2,5-dione has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-propan-2-ylpyran-2,5-dione is sourced from PubChem (CID 135075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).