tert-butyl (4S)-4-hydroxyoctanoate

C12H24O3 — CID 102278482

IUPACtert-butyl (4S)-4-hydroxyoctanoate
SMILESCCCC[C@H](O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-10(13)8-9-11(14)15-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyGZLZAUHIYUBIEA-JTQLQIEISA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl (4S)-4-hydroxyoctanoate

tert-butyl (4S)-4-hydroxyoctanoate (PubChem CID 102278482) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-hydroxyoctanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-hydroxyoctanoate
PubChem CID102278482
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl (4S)-4-hydroxyoctanoate
SMILESCCCC[C@H](O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-10(13)8-9-11(14)15-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyGZLZAUHIYUBIEA-JTQLQIEISA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
CID 89360486
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
methyl 4-hydroxyoctadecanoate
CID 559005
4-hydroxyoctanoic acid
CID 159216758
tert-butyl 4-methylpentanoate
CID 14724205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-hydroxyoctanoate?
The IUPAC name of tert-butyl (4S)-4-hydroxyoctanoate (CID 102278482) is tert-butyl (4S)-4-hydroxyoctanoate.
What is the SMILES notation for tert-butyl (4S)-4-hydroxyoctanoate?
The canonical SMILES for tert-butyl (4S)-4-hydroxyoctanoate is CCCC[C@H](O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-hydroxyoctanoate?
The InChIKey is GZLZAUHIYUBIEA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-10(13)8-9-11(14)15-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-hydroxyoctanoate?
tert-butyl (4S)-4-hydroxyoctanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-hydroxyoctanoate is sourced from PubChem (CID 102278482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).