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

C12H18O3 — CID 141053071

IUPAC3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cocc(O)c1=O
InChIInChI=1S/C12H18O3/c1-4-5-12(2,3)6-9-7-15-8-10(13)11(9)14/h7-8,13H,4-6H2,1-3H3
InChIKeyLKFPYEHOOWXVCM-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.71
Rot. Bonds4

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

3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (PubChem CID 141053071) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
PubChem CID141053071
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cocc(O)c1=O
InChIInChI=1S/C12H18O3/c1-4-5-12(2,3)6-9-7-15-8-10(13)11(9)14/h7-8,13H,4-6H2,1-3H3
InChIKeyLKFPYEHOOWXVCM-UHFFFAOYSA-N
XLogP2.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The IUPAC name of 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (CID 141053071) is 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The canonical SMILES for 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is CCCC(C)(C)Cc1cocc(O)c1=O.
What is the InChIKey of 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The InChIKey is LKFPYEHOOWXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-12(2,3)6-9-7-15-8-10(13)11(9)14/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 141053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).