2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid

C11H18O5 — CID 70600519

IUPAC2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid
SMILESCCCC[C@@H]1OC(=O)[C@H](C(C)C(=O)O)[C@@H]1O
InChIInChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14)/t6?,7-,8+,9+/m0/s1
InChIKeyLDJXVHDILYLMCX-GSLILNRNSA-N
MW230.26 g/mol
LogP0.80
Rot. Bonds5

About 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid

2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid (PubChem CID 70600519) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid
PubChem CID70600519
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid
SMILESCCCC[C@@H]1OC(=O)[C@H](C(C)C(=O)O)[C@@H]1O
InChIInChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14)/t6?,7-,8+,9+/m0/s1
InChIKeyLDJXVHDILYLMCX-GSLILNRNSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid?
The IUPAC name of 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid (CID 70600519) is 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid?
The canonical SMILES for 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid is CCCC[C@@H]1OC(=O)[C@H](C(C)C(=O)O)[C@@H]1O.
What is the InChIKey of 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid?
The InChIKey is LDJXVHDILYLMCX-GSLILNRNSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h6-9,12H,3-5H2,1-2H3,(H,13,14)/t6?,7-,8+,9+/m0/s1.
What are the key properties of 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid?
2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid is sourced from PubChem (CID 70600519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).