(S)-2-hydroxypentanoic acid t-butyl ester

C9H18O3 — CID 12672712

IUPACtert-butyl (2S)-2-hydroxypentanoate
SMILESCCC[C@@H](C(=O)OC(C)(C)C)O
InChIInChI=1S/C9H18O3/c1-5-6-7(10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyMZPPRWQFUAKFRD-ZETCQYMHSA-N
MW174.24 g/mol
LogP1.70
Rot. Bonds5

About (S)-2-hydroxypentanoic acid t-butyl ester

(S)-2-hydroxypentanoic acid t-butyl ester (PubChem CID 12672712) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-hydroxypentanoate.

Molecular Properties

Compound Name(S)-2-hydroxypentanoic acid t-butyl ester
PubChem CID12672712
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nametert-butyl (2S)-2-hydroxypentanoate
SMILESCCC[C@@H](C(=O)OC(C)(C)C)O
InChIInChI=1S/C9H18O3/c1-5-6-7(10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyMZPPRWQFUAKFRD-ZETCQYMHSA-N
XLogP1.70
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity146

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Amyl lactate
CID 101145
Ethyl 2-hydroxy-3-methylvalerate
CID 13026600
Hexanoic acid, 2-hydroxy-, ethyl ester
CID 103589
Ethyl 2-hydroxy-4-methylpentanoate
CID 112030
Ethyl 2-hydroxypentanoate
CID 96120
Hexyl 2-hydroxybutanoate
CID 21482713
Heptyl 2-hydroxybutanoate
CID 71460894
Propanoic acid, 2-hydroxy-, pentyl ester, (2S)-
CID 44147218
tert-Butyl (R)-2-hydroxybutyrate
CID 16212853
2-Hexoxyethyl 2-hydroxybutanoate
CID 71450081
2-Pentoxyethyl 2-hydroxybutanoate
CID 71455450
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 2-hydroxybutanoate
CID 71457230

Frequently Asked Questions

What is the IUPAC name of (S)-2-hydroxypentanoic acid t-butyl ester?
The IUPAC name of (S)-2-hydroxypentanoic acid t-butyl ester (CID 12672712) is tert-butyl (2S)-2-hydroxypentanoate.
What is the SMILES notation for (S)-2-hydroxypentanoic acid t-butyl ester?
The canonical SMILES for (S)-2-hydroxypentanoic acid t-butyl ester is CCC[C@@H](C(=O)OC(C)(C)C)O.
What is the InChIKey of (S)-2-hydroxypentanoic acid t-butyl ester?
The InChIKey is MZPPRWQFUAKFRD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-7(10)8(11)12-9(2,3)4/h7,10H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of (S)-2-hydroxypentanoic acid t-butyl ester?
(S)-2-hydroxypentanoic acid t-butyl ester has a molecular weight of 174.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-hydroxypentanoic acid t-butyl ester is sourced from PubChem (CID 12672712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).