[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate

C11H22O3 — CID 16751426

IUPAC[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)C[C@@H](O)C(C)C
InChIInChI=1S/C11H22O3/c1-7(2)10(12)6-9(5)14-11(13)8(3)4/h7-10,12H,6H2,1-5H3/t9-,10+/m0/s1
InChIKeyZIPDSKCTKGLWMA-VHSXEESVSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds5

About [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate

[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate (PubChem CID 16751426) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
PubChem CID16751426
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)C[C@@H](O)C(C)C
InChIInChI=1S/C11H22O3/c1-7(2)10(12)6-9(5)14-11(13)8(3)4/h7-10,12H,6H2,1-5H3/t9-,10+/m0/s1
InChIKeyZIPDSKCTKGLWMA-VHSXEESVSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65220441
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122
[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
CID 88926790
(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate
CID 122669368
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate?
The IUPAC name of [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate (CID 16751426) is [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](C)C[C@@H](O)C(C)C.
What is the InChIKey of [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate?
The InChIKey is ZIPDSKCTKGLWMA-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22O3/c1-7(2)10(12)6-9(5)14-11(13)8(3)4/h7-10,12H,6H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate?
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 16751426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).