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

C16H28O4 — CID 139265291

IUPAC[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-13-15(12(4)19-16(13)18)20-14(17)10-11(2)3/h11-13,15H,5-10H2,1-4H3/t12-,13?,15-/m0/s1
InChIKeyHSJJMFHFUBLEIJ-YOYPFHDYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds8

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

[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (PubChem CID 139265291) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
PubChem CID139265291
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-13-15(12(4)19-16(13)18)20-14(17)10-11(2)3/h11-13,15H,5-10H2,1-4H3/t12-,13?,15-/m0/s1
InChIKeyHSJJMFHFUBLEIJ-YOYPFHDYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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 [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (CID 139265291) is [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is CCCCCCC1C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The InChIKey is HSJJMFHFUBLEIJ-YOYPFHDYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-7-8-9-13-15(12(4)19-16(13)18)20-14(17)10-11(2)3/h11-13,15H,5-10H2,1-4H3/t12-,13?,15-/m0/s1.
What are the key properties of [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 139265291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).