(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one

C15H28O3 — CID 101354251

IUPAC(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one
SMILESCCCCCC[C@H]1CC(=O)C[C@@H](C[C@@H](C)OC)O1
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-14-10-13(16)11-15(18-14)9-12(2)17-3/h12,14-15H,4-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyXWWVQTKJFORMDM-VHDGCEQUSA-N
MW256.39 g/mol
LogP3.50
Rot. Bonds8

About (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one

(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one (PubChem CID 101354251) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one
PubChem CID101354251
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one
SMILESCCCCCC[C@H]1CC(=O)C[C@@H](C[C@@H](C)OC)O1
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-14-10-13(16)11-15(18-14)9-12(2)17-3/h12,14-15H,4-11H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyXWWVQTKJFORMDM-VHDGCEQUSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one?
The IUPAC name of (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one (CID 101354251) is (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one.
What is the SMILES notation for (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one?
The canonical SMILES for (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one is CCCCCC[C@H]1CC(=O)C[C@@H](C[C@@H](C)OC)O1.
What is the InChIKey of (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one?
The InChIKey is XWWVQTKJFORMDM-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-5-6-7-8-14-10-13(16)11-15(18-14)9-12(2)17-3/h12,14-15H,4-11H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one?
(2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one has a molecular weight of 256.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-hexyl-6-[(2R)-2-methoxypropyl]oxan-4-one is sourced from PubChem (CID 101354251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).