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

C10H17BrO2 — CID 135078252

IUPAC(2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCO[C@@H]1OCCC[C@H]1Br
InChIInChI=1S/C10H17BrO2/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
InChIKeyTZNHQPMPMQYNOO-ZJUUUORDSA-N
MW249.15 g/mol
LogP2.87
Rot. Bonds3

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

(2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane (PubChem CID 135078252) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane.

Molecular Properties

Compound Name(2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane
PubChem CID135078252
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name(2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane
SMILESCC(C)=CCO[C@@H]1OCCC[C@H]1Br
InChIInChI=1S/C10H17BrO2/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
InChIKeyTZNHQPMPMQYNOO-ZJUUUORDSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-bromobut-2-enoxy]oxane
CID 10752203
2-[[(E)-3-Methyl-4-bromo-2-butenyl]oxy]tetrahydro-2H-pyran
CID 11139512
2-[(E)-2-methylbut-2-enoxy]tetrahydropyran
CID 12623536
2-[4-Bromo-2-(trifluoromethyl)but-2-enoxy]oxane
CID 171836002
2-[(2E,6E)-8-bromo-3,7-dimethylocta-2,6-dienoxy]oxane
CID 14039068
3-Bromo-2-prop-2-enoxyoxane
CID 10977004
(2S,3R)-3-bromo-2-prop-2-enoxyoxane
CID 11053200
2-[(Z)-2-methylbut-2-enoxy]oxane
CID 12623535
cis-2-(4-Bromobut-2-enyloxy)tetrahydropyran
CID 13407079
(2R,3S)-3-bromo-2-prop-2-enoxyoxane
CID 101797176
2-[(Z)-3-bromobut-2-enoxy]oxane
CID 134897615
CID 177859839
CID 177859839

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane?
The IUPAC name of (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane (CID 135078252) is (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane.
What is the SMILES notation for (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane?
The canonical SMILES for (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane is CC(C)=CCO[C@@H]1OCCC[C@H]1Br.
What is the InChIKey of (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane?
The InChIKey is TZNHQPMPMQYNOO-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17BrO2/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-bromo-2-(3-methylbut-2-enoxy)oxane?
(2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane has a molecular weight of 249.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-2-(3-methylbut-2-enoxy)oxane is sourced from PubChem (CID 135078252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).