1-(6,6-dimethylpyran-2-yl)ethanone

C9H12O2 — CID 130031431

IUPAC1-(6,6-dimethylpyran-2-yl)ethanone
SMILESCC(=O)C1=CC=CC(C)(C)O1
InChIInChI=1S/C9H12O2/c1-7(10)8-5-4-6-9(2,3)11-8/h4-6H,1-3H3
InChIKeyVZLYQFRZKYQVJN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds1

About 1-(6,6-dimethylpyran-2-yl)ethanone

1-(6,6-dimethylpyran-2-yl)ethanone (PubChem CID 130031431) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(6,6-dimethylpyran-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,6-dimethylpyran-2-yl)ethanone
PubChem CID130031431
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(6,6-dimethylpyran-2-yl)ethanone
SMILESCC(=O)C1=CC=CC(C)(C)O1
InChIInChI=1S/C9H12O2/c1-7(10)8-5-4-6-9(2,3)11-8/h4-6H,1-3H3
InChIKeyVZLYQFRZKYQVJN-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(6,6-dimethylpyran-2-yl)ethanone 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

6-Acetyl-3-methylpyran-2-one
CID 10080571
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
CID 44575740
2,2-Dimethyl-5-(1-propenyl)-3(2H)-furanone
CID 6440085
InChI=1/C9H10O3/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-6H,1-2H
CID 12557647
2,6-Dimethoxy-2,4,6-cycloheptatrien-1-one
CID 12557668
2,2-Dimethylchromene-5,8-dione
CID 11194815
2,4-Dimethoxy-2,4,6-cycloheptatrien-1-one
CID 12557667
2,4,6-Cycloheptatrien-1-one, 5-ethoxy-2-methoxy-
CID 20284362
2,2-Dimethyl-6-methylidenepyran-3-one
CID 20695153
2-Ethyl-2-methyl-6-methylidenepyran-3-one
CID 20695155
2-Prenyloxy-1,4-benzoquinone
CID 53420490
1-(2H-pyran-6-yl)ethanone
CID 54534004

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylpyran-2-yl)ethanone?
The IUPAC name of 1-(6,6-dimethylpyran-2-yl)ethanone (CID 130031431) is 1-(6,6-dimethylpyran-2-yl)ethanone.
What is the SMILES notation for 1-(6,6-dimethylpyran-2-yl)ethanone?
The canonical SMILES for 1-(6,6-dimethylpyran-2-yl)ethanone is CC(=O)C1=CC=CC(C)(C)O1.
What is the InChIKey of 1-(6,6-dimethylpyran-2-yl)ethanone?
The InChIKey is VZLYQFRZKYQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(10)8-5-4-6-9(2,3)11-8/h4-6H,1-3H3.
What are the key properties of 1-(6,6-dimethylpyran-2-yl)ethanone?
1-(6,6-dimethylpyran-2-yl)ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylpyran-2-yl)ethanone is sourced from PubChem (CID 130031431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).