tert-butyl (3R,5R)-3,5-dihydroxyhexanoate

C10H20O4 — CID 11298658

IUPACtert-butyl (3R,5R)-3,5-dihydroxyhexanoate
SMILESC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O4/c1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyLYNGFYDXDPBMTF-HTQZYQBOSA-N
MW204.27 g/mol
LogP0.85
Rot. Bonds4

About tert-butyl (3R,5R)-3,5-dihydroxyhexanoate

tert-butyl (3R,5R)-3,5-dihydroxyhexanoate (PubChem CID 11298658) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3,5-dihydroxyhexanoate
PubChem CID11298658
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nametert-butyl (3R,5R)-3,5-dihydroxyhexanoate
SMILESC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O4/c1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyLYNGFYDXDPBMTF-HTQZYQBOSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate (CID 11298658) is tert-butyl (3R,5R)-3,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate is C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate?
The InChIKey is LYNGFYDXDPBMTF-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H20O4/c1-7(11)5-8(12)6-9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3,5-dihydroxyhexanoate?
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate has a molecular weight of 204.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3,5-dihydroxyhexanoate is sourced from PubChem (CID 11298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).