3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid

C10H14O4 — CID 129138396

IUPAC3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid
SMILESC=CC[C@@H]1O[C@@H](CCC(=O)O)CC1=O
InChIInChI=1S/C10H14O4/c1-2-3-9-8(11)6-7(14-9)4-5-10(12)13/h2,7,9H,1,3-6H2,(H,12,13)/t7-,9-/m0/s1
InChIKeyJSLINCMAJNGTJN-CBAPKCEASA-N
MW198.22 g/mol
LogP1.15
Rot. Bonds5

About 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid

3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid (PubChem CID 129138396) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid
PubChem CID129138396
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid
SMILESC=CC[C@@H]1O[C@@H](CCC(=O)O)CC1=O
InChIInChI=1S/C10H14O4/c1-2-3-9-8(11)6-7(14-9)4-5-10(12)13/h2,7,9H,1,3-6H2,(H,12,13)/t7-,9-/m0/s1
InChIKeyJSLINCMAJNGTJN-CBAPKCEASA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid (CID 129138396) is 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid is C=CC[C@@H]1O[C@@H](CCC(=O)O)CC1=O.
What is the InChIKey of 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid?
The InChIKey is JSLINCMAJNGTJN-CBAPKCEASA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-9-8(11)6-7(14-9)4-5-10(12)13/h2,7,9H,1,3-6H2,(H,12,13)/t7-,9-/m0/s1.
What are the key properties of 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid?
3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-oxo-5-prop-2-enyloxolan-2-yl]propanoic acid is sourced from PubChem (CID 129138396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).