ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate

C8H14O4 — CID 124636599

IUPACethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C8H14O4/c1-4-12-8(11)7(10)5(2)6(3)9/h5,7,10H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyUJBGDHMTJMGQQS-VDTYLAMSSA-N
MW174.20 g/mol
LogP0.14
Rot. Bonds4

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

ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate (PubChem CID 124636599) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
PubChem CID124636599
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
SMILESCCOC(=O)[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C8H14O4/c1-4-12-8(11)7(10)5(2)6(3)9/h5,7,10H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyUJBGDHMTJMGQQS-VDTYLAMSSA-N
XLogP0.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
CID 171755854
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10965025
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate?
The IUPAC name of ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate (CID 124636599) is ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate?
The canonical SMILES for ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate is CCOC(=O)[C@@H](O)[C@H](C)C(C)=O.
What is the InChIKey of ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate?
The InChIKey is UJBGDHMTJMGQQS-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-12-8(11)7(10)5(2)6(3)9/h5,7,10H,4H2,1-3H3/t5-,7+/m1/s1.
What are the key properties of ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate?
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate has a molecular weight of 174.20 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate is sourced from PubChem (CID 124636599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).