(2S,6R)-4-bromo-2,6-diheptyloxane

C19H37BrO — CID 166449051

IUPAC(2S,6R)-4-bromo-2,6-diheptyloxane
SMILESCCCCCCC[C@@H]1CC(Br)C[C@H](CCCCCCC)O1
InChIInChI=1S/C19H37BrO/c1-3-5-7-9-11-13-18-15-17(20)16-19(21-18)14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3/t17?,18-,19+
InChIKeyLFWGWLZNPBQHIH-YQQQUEKLSA-N
MW361.41 g/mol
LogP7.02
Rot. Bonds12

About (2S,6R)-4-bromo-2,6-diheptyloxane

(2S,6R)-4-bromo-2,6-diheptyloxane (PubChem CID 166449051) has the molecular formula C19H37BrO and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S,6R)-4-bromo-2,6-diheptyloxane.

Molecular Properties

Compound Name(2S,6R)-4-bromo-2,6-diheptyloxane
PubChem CID166449051
Molecular FormulaC19H37BrO
Molecular Weight361.41 g/mol
Exact Mass360.20
IUPAC Name(2S,6R)-4-bromo-2,6-diheptyloxane
SMILESCCCCCCC[C@@H]1CC(Br)C[C@H](CCCCCCC)O1
InChIInChI=1S/C19H37BrO/c1-3-5-7-9-11-13-18-15-17(20)16-19(21-18)14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3/t17?,18-,19+
InChIKeyLFWGWLZNPBQHIH-YQQQUEKLSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 57.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-bromo-2,6-diheptyloxane?
The IUPAC name of (2S,6R)-4-bromo-2,6-diheptyloxane (CID 166449051) is (2S,6R)-4-bromo-2,6-diheptyloxane.
What is the SMILES notation for (2S,6R)-4-bromo-2,6-diheptyloxane?
The canonical SMILES for (2S,6R)-4-bromo-2,6-diheptyloxane is CCCCCCC[C@@H]1CC(Br)C[C@H](CCCCCCC)O1.
What is the InChIKey of (2S,6R)-4-bromo-2,6-diheptyloxane?
The InChIKey is LFWGWLZNPBQHIH-YQQQUEKLSA-N. The full InChI is InChI=1S/C19H37BrO/c1-3-5-7-9-11-13-18-15-17(20)16-19(21-18)14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3/t17?,18-,19+.
What are the key properties of (2S,6R)-4-bromo-2,6-diheptyloxane?
(2S,6R)-4-bromo-2,6-diheptyloxane has a molecular weight of 361.41 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-bromo-2,6-diheptyloxane is sourced from PubChem (CID 166449051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).