methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate

C13H24O4 — CID 79298241

IUPACmethyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)(C(C)C)C1CCOC(C)(C)C1
InChIInChI=1S/C13H24O4/c1-9(2)13(15,11(14)16-5)10-6-7-17-12(3,4)8-10/h9-10,15H,6-8H2,1-5H3
InChIKeyQFWKVWBSMVEMBA-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.75
Rot. Bonds3

About methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate

methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate (PubChem CID 79298241) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate
PubChem CID79298241
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)(C(C)C)C1CCOC(C)(C)C1
InChIInChI=1S/C13H24O4/c1-9(2)13(15,11(14)16-5)10-6-7-17-12(3,4)8-10/h9-10,15H,6-8H2,1-5H3
InChIKeyQFWKVWBSMVEMBA-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate (CID 79298241) is methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate is COC(=O)C(O)(C(C)C)C1CCOC(C)(C)C1.
What is the InChIKey of methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The InChIKey is QFWKVWBSMVEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(2)13(15,11(14)16-5)10-6-7-17-12(3,4)8-10/h9-10,15H,6-8H2,1-5H3.
What are the key properties of methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate has a molecular weight of 244.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyloxan-4-yl)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 79298241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).