3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid

C10H13ClO4 — CID 101361915

IUPAC3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1C=C(CCCCl)C(=O)O1
InChIInChI=1S/C10H13ClO4/c11-5-1-2-7-6-8(15-10(7)14)3-4-9(12)13/h6,8H,1-5H2,(H,12,13)/t8-/m1/s1
InChIKeyUUFZODZICVUDCJ-MRVPVSSYSA-N
MW232.66 g/mol
LogP1.72
Rot. Bonds6

About 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid

3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid (PubChem CID 101361915) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid
PubChem CID101361915
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1C=C(CCCCl)C(=O)O1
InChIInChI=1S/C10H13ClO4/c11-5-1-2-7-6-8(15-10(7)14)3-4-9(12)13/h6,8H,1-5H2,(H,12,13)/t8-/m1/s1
InChIKeyUUFZODZICVUDCJ-MRVPVSSYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid (CID 101361915) is 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid is O=C(O)CC[C@@H]1C=C(CCCCl)C(=O)O1.
What is the InChIKey of 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid?
The InChIKey is UUFZODZICVUDCJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13ClO4/c11-5-1-2-7-6-8(15-10(7)14)3-4-9(12)13/h6,8H,1-5H2,(H,12,13)/t8-/m1/s1.
What are the key properties of 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid?
3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid has a molecular weight of 232.66 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid is sourced from PubChem (CID 101361915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).