tert-butyl (3S)-3-hydroxy-4-methylpentanoate

C10H20O3 — CID 134931370

IUPACtert-butyl (3S)-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O3/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7-8,11H,6H2,1-5H3/t8-/m0/s1
InChIKeySSRUNKMCRKBGIW-QMMMGPOBSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl (3S)-3-hydroxy-4-methylpentanoate

tert-butyl (3S)-3-hydroxy-4-methylpentanoate (PubChem CID 134931370) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-4-methylpentanoate
PubChem CID134931370
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nametert-butyl (3S)-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O3/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7-8,11H,6H2,1-5H3/t8-/m0/s1
InChIKeySSRUNKMCRKBGIW-QMMMGPOBSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-4-methylpentanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-4-methylpentanoate (CID 134931370) is tert-butyl (3S)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-4-methylpentanoate is CC(C)[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-4-methylpentanoate?
The InChIKey is SSRUNKMCRKBGIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7-8,11H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-4-methylpentanoate?
tert-butyl (3S)-3-hydroxy-4-methylpentanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 134931370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).