(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane

C15H27BrO2 — CID 135048469

IUPAC(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane
SMILESCCCCCC(C=C(C)C)O[C@H]1OCCC[C@@H]1Br
InChIInChI=1S/C15H27BrO2/c1-4-5-6-8-13(11-12(2)3)18-15-14(16)9-7-10-17-15/h11,13-15H,4-10H2,1-3H3/t13?,14-,15+/m0/s1
InChIKeyLCPDWUIBQUJVQZ-NOYMGPGASA-N
MW319.28 g/mol
LogP4.82
Rot. Bonds7

About (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane

(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane (PubChem CID 135048469) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane.

Molecular Properties

Compound Name(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane
PubChem CID135048469
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane
SMILESCCCCCC(C=C(C)C)O[C@H]1OCCC[C@@H]1Br
InChIInChI=1S/C15H27BrO2/c1-4-5-6-8-13(11-12(2)3)18-15-14(16)9-7-10-17-15/h11,13-15H,4-10H2,1-3H3/t13?,14-,15+/m0/s1
InChIKeyLCPDWUIBQUJVQZ-NOYMGPGASA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane?
The IUPAC name of (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane (CID 135048469) is (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane.
What is the SMILES notation for (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane?
The canonical SMILES for (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane is CCCCCC(C=C(C)C)O[C@H]1OCCC[C@@H]1Br.
What is the InChIKey of (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane?
The InChIKey is LCPDWUIBQUJVQZ-NOYMGPGASA-N. The full InChI is InChI=1S/C15H27BrO2/c1-4-5-6-8-13(11-12(2)3)18-15-14(16)9-7-10-17-15/h11,13-15H,4-10H2,1-3H3/t13?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane?
(2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane has a molecular weight of 319.28 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-2-(2-methylnon-2-en-4-yloxy)oxane is sourced from PubChem (CID 135048469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).