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

C11H16O5 — CID 70612440

IUPAC2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C(=O)O[C@H](CCCC)[C@@H]1O
InChIInChI=1S/C11H16O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h7-9,12H,2-5H2,1H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyOYMSNTQSPBIUIF-VGMNWLOBSA-N
MW228.24 g/mol
LogP0.72
Rot. Bonds5

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

2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid (PubChem CID 70612440) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
PubChem CID70612440
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C(=O)O[C@H](CCCC)[C@@H]1O
InChIInChI=1S/C11H16O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h7-9,12H,2-5H2,1H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyOYMSNTQSPBIUIF-VGMNWLOBSA-N
XLogP0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid (CID 70612440) is 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C(=O)O[C@H](CCCC)[C@@H]1O.
What is the InChIKey of 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid?
The InChIKey is OYMSNTQSPBIUIF-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-5-7-9(12)8(11(15)16-7)6(2)10(13)14/h7-9,12H,2-5H2,1H3,(H,13,14)/t7-,8+,9+/m1/s1.
What are the key properties of 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid?
2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 70612440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).