(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran

C15H28O — CID 101147570

IUPAC(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran
SMILESCCCCCC[C@@H]1OCC=C[C@H]1CCCC
InChIInChI=1S/C15H28O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyICUGYJQDXFLMLA-CABCVRRESA-N
MW224.39 g/mol
LogP4.72
Rot. Bonds8

About (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran

(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran (PubChem CID 101147570) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran
PubChem CID101147570
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran
SMILESCCCCCC[C@@H]1OCC=C[C@H]1CCCC
InChIInChI=1S/C15H28O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyICUGYJQDXFLMLA-CABCVRRESA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran (CID 101147570) is (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran is CCCCCC[C@@H]1OCC=C[C@H]1CCCC.
What is the InChIKey of (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran?
The InChIKey is ICUGYJQDXFLMLA-CABCVRRESA-N. The full InChI is InChI=1S/C15H28O/c1-3-5-7-8-12-15-14(10-6-4-2)11-9-13-16-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran?
(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran has a molecular weight of 224.39 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 101147570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).