[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate

C13H22O4 — CID 22853396

IUPAC[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
SMILESCCCCCC[C@@H]1C(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O4/c1-3-4-5-6-7-11-12(17-10(2)14)8-9-16-13(11)15/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyZBKIDKBKXDKRJC-RYUDHWBXSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds6

About [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate

[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate (PubChem CID 22853396) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
PubChem CID22853396
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
SMILESCCCCCC[C@@H]1C(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O4/c1-3-4-5-6-7-11-12(17-10(2)14)8-9-16-13(11)15/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyZBKIDKBKXDKRJC-RYUDHWBXSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
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 [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate (CID 22853396) is [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate is CCCCCC[C@@H]1C(=O)OCC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate?
The InChIKey is ZBKIDKBKXDKRJC-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-4-5-6-7-11-12(17-10(2)14)8-9-16-13(11)15/h11-12H,3-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate?
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate is sourced from PubChem (CID 22853396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).