(2S,3R)-2-(bromomethyl)-3-octyloxirane

C11H21BrO — CID 10966882

IUPAC(2S,3R)-2-(bromomethyl)-3-octyloxirane
SMILESCCCCCCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C11H21BrO/c1-2-3-4-5-6-7-8-10-11(9-12)13-10/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyGXHNLPCQCGXLMN-GHMZBOCLSA-N
MW249.19 g/mol
LogP3.90
Rot. Bonds8

About (2S,3R)-2-(bromomethyl)-3-octyloxirane

(2S,3R)-2-(bromomethyl)-3-octyloxirane (PubChem CID 10966882) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is (2S,3R)-2-(bromomethyl)-3-octyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(bromomethyl)-3-octyloxirane
PubChem CID10966882
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name(2S,3R)-2-(bromomethyl)-3-octyloxirane
SMILESCCCCCCCC[C@H]1O[C@@H]1CBr
InChIInChI=1S/C11H21BrO/c1-2-3-4-5-6-7-8-10-11(9-12)13-10/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyGXHNLPCQCGXLMN-GHMZBOCLSA-N
XLogP3.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-pentyloxirane
CID 102957
1-Bromo-8-(tert-butoxy)octane
CID 14029040
2,3-Dihexyloxirane
CID 5743975
2-Ethyl-3-heptyloxirane
CID 20341889
2-(5-Bromopentyl)oxolane
CID 10489151
1-Bromo-10-(tert-butoxy)decane
CID 10935238
(2R,3S)-2-ethyl-3-heptyloxirane
CID 131847730
2-Heptyl-3-methyloxirane
CID 529153
2-Pentyl-3-propyloxirane
CID 529173
2-Hexyl-3-methyloxirane
CID 537029
(2S,3R)-2-methyl-3-pentyloxirane
CID 9964093
2-(6-Bromohexyl)oxirane
CID 10655924

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(bromomethyl)-3-octyloxirane?
The IUPAC name of (2S,3R)-2-(bromomethyl)-3-octyloxirane (CID 10966882) is (2S,3R)-2-(bromomethyl)-3-octyloxirane.
What is the SMILES notation for (2S,3R)-2-(bromomethyl)-3-octyloxirane?
The canonical SMILES for (2S,3R)-2-(bromomethyl)-3-octyloxirane is CCCCCCCC[C@H]1O[C@@H]1CBr.
What is the InChIKey of (2S,3R)-2-(bromomethyl)-3-octyloxirane?
The InChIKey is GXHNLPCQCGXLMN-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H21BrO/c1-2-3-4-5-6-7-8-10-11(9-12)13-10/h10-11H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of (2S,3R)-2-(bromomethyl)-3-octyloxirane?
(2S,3R)-2-(bromomethyl)-3-octyloxirane has a molecular weight of 249.19 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(bromomethyl)-3-octyloxirane is sourced from PubChem (CID 10966882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).