(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one

C13H23FO4 — CID 66807272

IUPAC(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one
SMILESCCCCOC[C@H]1OC(=O)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H23FO4/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(14)13(15)18-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyUKWQVOSJOOEFME-IJLUTSLNSA-N
MW262.32 g/mol
LogP2.25
Rot. Bonds9

About (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one

(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one (PubChem CID 66807272) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one
PubChem CID66807272
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Name(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one
SMILESCCCCOC[C@H]1OC(=O)[C@H](F)[C@@H]1OCCCC
InChIInChI=1S/C13H23FO4/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(14)13(15)18-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyUKWQVOSJOOEFME-IJLUTSLNSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one?
The IUPAC name of (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one (CID 66807272) is (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one?
The canonical SMILES for (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one is CCCCOC[C@H]1OC(=O)[C@H](F)[C@@H]1OCCCC.
What is the InChIKey of (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one?
The InChIKey is UKWQVOSJOOEFME-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H23FO4/c1-3-5-7-16-9-10-12(17-8-6-4-2)11(14)13(15)18-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one?
(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one has a molecular weight of 262.32 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-one is sourced from PubChem (CID 66807272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).