3-butyl-2,2-dimethyl-3H-pyran-4-one

C11H18O2 — CID 172763351

IUPAC3-butyl-2,2-dimethyl-3H-pyran-4-one
SMILESCCCCC1C(=O)C=COC1(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-9-10(12)7-8-13-11(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyLZGYILMJXMJGGE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

About 3-butyl-2,2-dimethyl-3H-pyran-4-one

3-butyl-2,2-dimethyl-3H-pyran-4-one (PubChem CID 172763351) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-butyl-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name3-butyl-2,2-dimethyl-3H-pyran-4-one
PubChem CID172763351
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-butyl-2,2-dimethyl-3H-pyran-4-one
SMILESCCCCC1C(=O)C=COC1(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-9-10(12)7-8-13-11(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyLZGYILMJXMJGGE-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-2-methyl-
CID 12308375
9-Tert-butyl-1-oxaspiro[5.5]undec-2-en-4-one
CID 16749759
9-Methyl-1-oxaspiro[5.5]undec-2-en-4-one
CID 16749760
11-Methyl-1-oxaspiro[5.5]undec-2-en-4-one
CID 16749761
10-Methyl-1-oxaspiro[5.5]undec-2-en-4-one
CID 16749762
1-(2-Ethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314123
2-Octan-3-ylpyran-3,4-dione
CID 21397293
(2S)-2-cyclopropyl-2-ethyl-3H-pyran-4-one
CID 124084010
2-(2-Methylpentyl)-2,3-dihydropyran-4-one
CID 145476045

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 3-butyl-2,2-dimethyl-3H-pyran-4-one (CID 172763351) is 3-butyl-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 3-butyl-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 3-butyl-2,2-dimethyl-3H-pyran-4-one is CCCCC1C(=O)C=COC1(C)C.
What is the InChIKey of 3-butyl-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is LZGYILMJXMJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-9-10(12)7-8-13-11(9,2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-butyl-2,2-dimethyl-3H-pyran-4-one?
3-butyl-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 172763351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).