methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate

C12H24O3 — CID 11138520

IUPACmethyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
SMILESCCC[C@@H](O)[C@@H](CCC(C)C)C(=O)OC
InChIInChI=1S/C12H24O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyZSJDYYTUBDTDAG-GHMZBOCLSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds7

About methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate

methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate (PubChem CID 11138520) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
PubChem CID11138520
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
SMILESCCC[C@@H](O)[C@@H](CCC(C)C)C(=O)OC
InChIInChI=1S/C12H24O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyZSJDYYTUBDTDAG-GHMZBOCLSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
CID 158120107
methyl 2-hydroxypentanoate
CID 543619
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 2-aminopentanoate
CID 533890
methyl 3-acetyl-2-propylhexanoate
CID 142729907
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
CID 158301061
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
CID 131848515

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate (CID 11138520) is methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate is CCC[C@@H](O)[C@@H](CCC(C)C)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate?
The InChIKey is ZSJDYYTUBDTDAG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate?
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate is sourced from PubChem (CID 11138520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).