[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate

C13H22O4 — CID 163024625

IUPAC[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-10-11(9(4)16-13(10)15)17-12(14)8(2)3/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyGXEDZZDUBCTZTN-AXFHLTTASA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds5

About [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate

[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate (PubChem CID 163024625) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
PubChem CID163024625
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
SMILESCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-10-11(9(4)16-13(10)15)17-12(14)8(2)3/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyGXEDZZDUBCTZTN-AXFHLTTASA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate (CID 163024625) is [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate is CCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The InChIKey is GXEDZZDUBCTZTN-AXFHLTTASA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-10-11(9(4)16-13(10)15)17-12(14)8(2)3/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m0/s1.
What are the key properties of [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 163024625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).