ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate

C9H16O4 — CID 102088287

IUPACethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)CC
InChIInChI=1S/C9H16O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h6,8,11H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyWDOWIOMSZRKVOD-XPUUQOCRSA-N
MW188.22 g/mol
LogP0.53
Rot. Bonds5

About ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate

ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate (PubChem CID 102088287) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate
PubChem CID102088287
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)CC
InChIInChI=1S/C9H16O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h6,8,11H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyWDOWIOMSZRKVOD-XPUUQOCRSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate (CID 102088287) is ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate is CCOC(=O)[C@@H](O)[C@@H](C)C(=O)CC.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate?
The InChIKey is WDOWIOMSZRKVOD-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h6,8,11H,4-5H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate?
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate is sourced from PubChem (CID 102088287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).