butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate

C9H18O3 — CID 57119421

IUPACbutan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCC(C)OC(=O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-5-6(2)12-9(11)7(3)8(4)10/h6-8,10H,5H2,1-4H3/t6?,7-,8-/m1/s1
InChIKeyBIDBPRAQDREJEU-SPDVFEMOSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds4

About butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate

butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 57119421) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
PubChem CID57119421
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCC(C)OC(=O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-5-6(2)12-9(11)7(3)8(4)10/h6-8,10H,5H2,1-4H3/t6?,7-,8-/m1/s1
InChIKeyBIDBPRAQDREJEU-SPDVFEMOSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
butan-2-yl 4-amino-2-hydroxybutanoate
CID 107837492
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate?
The IUPAC name of butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate (CID 57119421) is butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate is CCC(C)OC(=O)[C@H](C)[C@@H](C)O.
What is the InChIKey of butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate?
The InChIKey is BIDBPRAQDREJEU-SPDVFEMOSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6(2)12-9(11)7(3)8(4)10/h6-8,10H,5H2,1-4H3/t6?,7-,8-/m1/s1.
What are the key properties of butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate?
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 57119421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).