methyl (2R,3R)-3-hydroxy-2-methylhexanoate

C8H16O3 — CID 12755434

IUPACmethyl (2R,3R)-3-hydroxy-2-methylhexanoate
SMILESCCC[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyZOXSNMQWSRADLU-RNFRBKRXSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds4

About methyl (2R,3R)-3-hydroxy-2-methylhexanoate

methyl (2R,3R)-3-hydroxy-2-methylhexanoate (PubChem CID 12755434) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-methylhexanoate
PubChem CID12755434
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-methylhexanoate
SMILESCCC[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyZOXSNMQWSRADLU-RNFRBKRXSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
methyl 2-hydroxypentanoate
CID 543619
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903
methyl 2-methyl-3-propylheptanoate
CID 123579979
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
CID 131848515
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
methyl 2-aminopentanoate
CID 533890
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
CID 139248069
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-methylhexanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-methylhexanoate (CID 12755434) is methyl (2R,3R)-3-hydroxy-2-methylhexanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-methylhexanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-methylhexanoate is CCC[C@@H](O)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-methylhexanoate?
The InChIKey is ZOXSNMQWSRADLU-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-7(9)6(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-methylhexanoate?
methyl (2R,3R)-3-hydroxy-2-methylhexanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 4 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-methylhexanoate is sourced from PubChem (CID 12755434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).