methyl (2R)-2-hydroxy-4,4-dimethylpentanoate

C8H16O3 — CID 59424547

IUPACmethyl (2R)-2-hydroxy-4,4-dimethylpentanoate
SMILESCOC(=O)[C@H](O)CC(C)(C)C
InChIInChI=1S/C8H16O3/c1-8(2,3)5-6(9)7(10)11-4/h6,9H,5H2,1-4H3/t6-/m1/s1
InChIKeyXTFMANVWGYNMTQ-ZCFIWIBFSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds2

About methyl (2R)-2-hydroxy-4,4-dimethylpentanoate

methyl (2R)-2-hydroxy-4,4-dimethylpentanoate (PubChem CID 59424547) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-4,4-dimethylpentanoate
PubChem CID59424547
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl (2R)-2-hydroxy-4,4-dimethylpentanoate
SMILESCOC(=O)[C@H](O)CC(C)(C)C
InChIInChI=1S/C8H16O3/c1-8(2,3)5-6(9)7(10)11-4/h6,9H,5H2,1-4H3/t6-/m1/s1
InChIKeyXTFMANVWGYNMTQ-ZCFIWIBFSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
methyl 2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 86048899
methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 139757368
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 2-hydroxypentanoate
CID 543619
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378
4-hydroxy-2,6,6-trimethylheptan-3-one
CID 134296444
(4R)-4-hydroxy-2,6,6-trimethylheptan-3-one
CID 164836555

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of methyl (2R)-2-hydroxy-4,4-dimethylpentanoate (CID 59424547) is methyl (2R)-2-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-4,4-dimethylpentanoate is COC(=O)[C@H](O)CC(C)(C)C.
What is the InChIKey of methyl (2R)-2-hydroxy-4,4-dimethylpentanoate?
The InChIKey is XTFMANVWGYNMTQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16O3/c1-8(2,3)5-6(9)7(10)11-4/h6,9H,5H2,1-4H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-4,4-dimethylpentanoate?
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 59424547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).