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

C14H24O4 — CID 139265288

IUPAC[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11?,13-/m0/s1
InChIKeyPCOOFQWEKVUBNN-BJEKPXQXSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds6

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

[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (PubChem CID 139265288) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
PubChem CID139265288
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11?,13-/m0/s1
InChIKeyPCOOFQWEKVUBNN-BJEKPXQXSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (CID 139265288) is [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is CCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The InChIKey is PCOOFQWEKVUBNN-BJEKPXQXSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10-,11?,13-/m0/s1.
What are the key properties of [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
[(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 139265288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).