2,2-diethyl-5-propan-2-yl-3H-pyran-4-one

C12H20O2 — CID 102328821

IUPAC2,2-diethyl-5-propan-2-yl-3H-pyran-4-one
SMILESCCC1(CC)CC(=O)C(C(C)C)=CO1
InChIInChI=1S/C12H20O2/c1-5-12(6-2)7-11(13)10(8-14-12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyPXGPFFNYDKAQBV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one

2,2-diethyl-5-propan-2-yl-3H-pyran-4-one (PubChem CID 102328821) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one.

Molecular Properties

Compound Name2,2-diethyl-5-propan-2-yl-3H-pyran-4-one
PubChem CID102328821
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2,2-diethyl-5-propan-2-yl-3H-pyran-4-one
SMILESCCC1(CC)CC(=O)C(C(C)C)=CO1
InChIInChI=1S/C12H20O2/c1-5-12(6-2)7-11(13)10(8-14-12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyPXGPFFNYDKAQBV-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-diethyl-5-propan-2-yl-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

Related Compounds

3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
2-Butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090578
(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090579
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
5-Methyl-2-propan-2-yl-2,3-dihydropyran-4-one
CID 130036481
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
2-Ethyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 74320459
1-(2,5-Dimethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314058
1-(2,5-Diethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314076
(3S)-2-[(1S)-1-methoxypropyl]-3,5-dimethyl-2,3-dihydropyran-4-one
CID 57692727
3,5-Ditert-butyl-2,3-dihydropyran-4-one
CID 59066309

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one?
The IUPAC name of 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one (CID 102328821) is 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one.
What is the SMILES notation for 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one?
The canonical SMILES for 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one is CCC1(CC)CC(=O)C(C(C)C)=CO1.
What is the InChIKey of 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one?
The InChIKey is PXGPFFNYDKAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-12(6-2)7-11(13)10(8-14-12)9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one?
2,2-diethyl-5-propan-2-yl-3H-pyran-4-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-propan-2-yl-3H-pyran-4-one is sourced from PubChem (CID 102328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).