ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate

C10H18O4 — CID 68848111

IUPACethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate
SMILESCCOC(=O)[C@@](C)(O)C1CCOCC1
InChIInChI=1S/C10H18O4/c1-3-14-9(11)10(2,12)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyVVZAGUXORZQYHW-JTQLQIEISA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds3

About ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate

ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate (PubChem CID 68848111) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate
PubChem CID68848111
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate
SMILESCCOC(=O)[C@@](C)(O)C1CCOCC1
InChIInChI=1S/C10H18O4/c1-3-14-9(11)10(2,12)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyVVZAGUXORZQYHW-JTQLQIEISA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate (CID 68848111) is ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate is CCOC(=O)[C@@](C)(O)C1CCOCC1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate?
The InChIKey is VVZAGUXORZQYHW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O4/c1-3-14-9(11)10(2,12)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate?
ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(oxan-4-yl)propanoate is sourced from PubChem (CID 68848111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).