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

C9H18O3 — CID 10965025

IUPACethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C9H18O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyQVEUGQREVQOQNV-SFYZADRCSA-N
MW174.24 g/mol
LogP1.20
Rot. Bonds4

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

ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 10965025) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
PubChem CID10965025
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C9H18O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyQVEUGQREVQOQNV-SFYZADRCSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
ethyl 2-hydroxypropanoate;sulfane
CID 162209332

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate (CID 10965025) is ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate is CCOC(=O)[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is QVEUGQREVQOQNV-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 10965025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).