[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate

C11H14O5 — CID 14089160

IUPAC[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1coc(CO)cc1=O
InChIInChI=1S/C11H14O5/c1-11(2,3)10(14)16-9-6-15-7(5-12)4-8(9)13/h4,6,12H,5H2,1-3H3
InChIKeyIXBKMHQLZLNZAO-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.08
Rot. Bonds2

About [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate

[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 14089160) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate
PubChem CID14089160
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1coc(CO)cc1=O
InChIInChI=1S/C11H14O5/c1-11(2,3)10(14)16-9-6-15-7(5-12)4-8(9)13/h4,6,12H,5H2,1-3H3
InChIKeyIXBKMHQLZLNZAO-UHFFFAOYSA-N
XLogP1.08
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate (CID 14089160) is [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1coc(CO)cc1=O.
What is the InChIKey of [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is IXBKMHQLZLNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)10(14)16-9-6-15-7(5-12)4-8(9)13/h4,6,12H,5H2,1-3H3.
What are the key properties of [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate?
[6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 226.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14089160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).