2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one

C11H16O3 — CID 142212043

IUPAC2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one
SMILESCC(C)(C)CCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3/c1-11(2,3)5-4-8-6-9(12)10(13)7-14-8/h6-7,13H,4-5H2,1-3H3
InChIKeyVWCOZNYHEKYSEA-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.32
Rot. Bonds2

About 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one

2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one (PubChem CID 142212043) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one
PubChem CID142212043
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one
SMILESCC(C)(C)CCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3/c1-11(2,3)5-4-8-6-9(12)10(13)7-14-8/h6-7,13H,4-5H2,1-3H3
InChIKeyVWCOZNYHEKYSEA-UHFFFAOYSA-N
XLogP2.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H-Pyran-4-one, 2-butyl-3-hydroxy-
CID 3014330
2,5-Di-tert-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 919672
4-Hydroxy-1-methoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 24974422
2-Tert-butyl-5-ethyl-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 134878802
3-hydroxy-6-methyl-2-(3-methylbutyl)-4H-pyran-4-one
CID 639802
2-Tert-butyl-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
CID 14434443
3-Hydroxy-2-(3-methylbutyl)pyran-4-one
CID 14753416
4-(1,3-Dihydroxy-2-methylpropyl)-2-methoxycyclohexa-2,5-dien-1-one
CID 57577907
3-Tert-butyl-6-hydroxy-2,4,4-trimethylcyclohexa-2,5-dien-1-one
CID 68189348
2-Butyl-5-hydroxypyran-4-one
CID 130030268
5-Hydroxy-2-(2-methylpropyl)pyran-4-one
CID 130227469
5-Hydroxy-2-(2-methylbutan-2-yl)pyran-4-one
CID 141053034

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one (CID 142212043) is 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one is CC(C)(C)CCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one?
The InChIKey is VWCOZNYHEKYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)5-4-8-6-9(12)10(13)7-14-8/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one?
2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 142212043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).