tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate

C11H22O4 — CID 54433309

IUPACtert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate
SMILESCC(C)(O)CC[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-10(2,3)15-9(13)8(12)6-7-11(4,5)14/h8,12,14H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyWJACDHRGDXCLHJ-QMMMGPOBSA-N
MW218.29 g/mol
LogP1.24
Rot. Bonds4

About tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate

tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate (PubChem CID 54433309) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate
PubChem CID54433309
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nametert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate
SMILESCC(C)(O)CC[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-10(2,3)15-9(13)8(12)6-7-11(4,5)14/h8,12,14H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyWJACDHRGDXCLHJ-QMMMGPOBSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate?
The IUPAC name of tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate (CID 54433309) is tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate.
What is the SMILES notation for tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate?
The canonical SMILES for tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate is CC(C)(O)CC[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate?
The InChIKey is WJACDHRGDXCLHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22O4/c1-10(2,3)15-9(13)8(12)6-7-11(4,5)14/h8,12,14H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate?
tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate has a molecular weight of 218.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,5-dihydroxy-5-methylhexanoate is sourced from PubChem (CID 54433309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).