(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane

C₁₃H₂₂O₂ — CID 102446890

About (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane

(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane (PubChem CID 102446890) has the molecular formula C₁₃H₂₂O₂ and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane.

Molecular Properties

• Compound Name: (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
• PubChem CID: 102446890
• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.32 g/mol
• Exact Mass: 210.16
• IUPAC Name: (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
• SMILES: C=CCC[C@@H]1OCCC[C@H]1OCC(=C)C
• InChI: InChI=1S/C13H22O2/c1-4-5-7-12-13(8-6-9-14-12)15-10-11(2)3/h4,12-13H,1-2,5-10H2,3H3/t12-,13+/m0/s1
• InChIKey: JKPSBZPBGMUJLZ-QWHCGFSZSA-N
• XLogP: 3.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.32
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?

The IUPAC name of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane (CID 102446890) is (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane.

What is the SMILES notation for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?

The canonical SMILES for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane is C=CCC[C@@H]1OCCC[C@H]1OCC(=C)C.

What is the InChIKey of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?

The InChIKey is JKPSBZPBGMUJLZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-7-12-13(8-6-9-14-12)15-10-11(2)3/h4,12-13H,1-2,5-10H2,3H3/t12-,13+/m0/s1.

What are the key properties of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?

(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane has a molecular weight of 210.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane is sourced from PubChem (CID 102446890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102446890 — identifiers, structure, computed properties (public domain)

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