tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate

C13H24O4 — CID 82839737

IUPACtert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate
SMILESCC1CCC(C(O)C(C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H24O4/c1-8-6-7-10(16-8)11(14)9(2)12(15)17-13(3,4)5/h8-11,14H,6-7H2,1-5H3
InChIKeyHRFUOWHJDUUKSG-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate

tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate (PubChem CID 82839737) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate
PubChem CID82839737
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nametert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate
SMILESCC1CCC(C(O)C(C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H24O4/c1-8-6-7-10(16-8)11(14)9(2)12(15)17-13(3,4)5/h8-11,14H,6-7H2,1-5H3
InChIKeyHRFUOWHJDUUKSG-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate?
The IUPAC name of tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate (CID 82839737) is tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate is CC1CCC(C(O)C(C)C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate?
The InChIKey is HRFUOWHJDUUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8-6-7-10(16-8)11(14)9(2)12(15)17-13(3,4)5/h8-11,14H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate?
tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate has a molecular weight of 244.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-methyl-3-(5-methyloxolan-2-yl)propanoate is sourced from PubChem (CID 82839737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).