butyl (2R,3R)-3-hydroxy-2-methylbutanoate

C9H18O3 — CID 14360080

IUPACbutyl (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyLBEZBFLTUMLBMM-HTQZYQBOSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About butyl (2R,3R)-3-hydroxy-2-methylbutanoate

butyl (2R,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 14360080) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butyl (2R,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namebutyl (2R,3R)-3-hydroxy-2-methylbutanoate
PubChem CID14360080
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutyl (2R,3R)-3-hydroxy-2-methylbutanoate
SMILESCCCCOC(=O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyLBEZBFLTUMLBMM-HTQZYQBOSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
octyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 100966025
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513

Frequently Asked Questions

What is the IUPAC name of butyl (2R,3R)-3-hydroxy-2-methylbutanoate?
The IUPAC name of butyl (2R,3R)-3-hydroxy-2-methylbutanoate (CID 14360080) is butyl (2R,3R)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for butyl (2R,3R)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for butyl (2R,3R)-3-hydroxy-2-methylbutanoate is CCCCOC(=O)[C@H](C)[C@@H](C)O.
What is the InChIKey of butyl (2R,3R)-3-hydroxy-2-methylbutanoate?
The InChIKey is LBEZBFLTUMLBMM-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-12-9(11)7(2)8(3)10/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of butyl (2R,3R)-3-hydroxy-2-methylbutanoate?
butyl (2R,3R)-3-hydroxy-2-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 14360080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).