(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane

C10H17IO2 — CID 11609054

IUPAC(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO2/c1-8(2)5-7-13-10-9(11)4-3-6-12-10/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeySYCVOEGXPIEJJD-ZJUUUORDSA-N
MW296.15 g/mol
LogP2.91
Rot. Bonds3

About (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane

(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane (PubChem CID 11609054) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
PubChem CID11609054
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO2/c1-8(2)5-7-13-10-9(11)4-3-6-12-10/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeySYCVOEGXPIEJJD-ZJUUUORDSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-2-(3-methylbut-2-enoxy)oxane?
The IUPAC name of (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane (CID 11609054) is (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
The canonical SMILES for (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane is CC(C)=CCO[C@@H]1OCCC[C@H]1I.
What is the InChIKey of (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
The InChIKey is SYCVOEGXPIEJJD-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17IO2/c1-8(2)5-7-13-10-9(11)4-3-6-12-10/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane?
(2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane has a molecular weight of 296.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-iodo-2-(3-methylbut-2-enoxy)oxane is sourced from PubChem (CID 11609054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).