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

C9H16O4 — CID 171755854

IUPACethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)[C@H](O)C(CC)C(C)=O
InChIInChI=1S/C9H16O4/c1-4-7(6(3)10)8(11)9(12)13-5-2/h7-8,11H,4-5H2,1-3H3/t7?,8-/m1/s1
InChIKeyAHEDXLFSFUPROM-BRFYHDHCSA-N
MW188.22 g/mol
LogP0.53
Rot. Bonds5

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

ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate (PubChem CID 171755854) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
PubChem CID171755854
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)[C@H](O)C(CC)C(C)=O
InChIInChI=1S/C9H16O4/c1-4-7(6(3)10)8(11)9(12)13-5-2/h7-8,11H,4-5H2,1-3H3/t7?,8-/m1/s1
InChIKeyAHEDXLFSFUPROM-BRFYHDHCSA-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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Related Compounds

ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl 3-bromo-2-hydroxypentanoate
CID 11096261
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
triethyl butane-1,1,2-tricarboxylate
CID 21331229
propyl 2,3-diethyl-4-oxopentanoate
CID 142730005
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl 2-hydroxybutanoate
CID 521365

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate (CID 171755854) is ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate is CCOC(=O)[C@H](O)C(CC)C(C)=O.
What is the InChIKey of ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate?
The InChIKey is AHEDXLFSFUPROM-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(6(3)10)8(11)9(12)13-5-2/h7-8,11H,4-5H2,1-3H3/t7?,8-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate?
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate 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 (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 171755854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).