[(1S,2S)-2-bromocyclooctyl] benzoate

C15H19BrO2 — CID 135055560

IUPAC[(1S,2S)-2-bromocyclooctyl] benzoate
SMILESO=C(O[C@H]1CCCCCC[C@@H]1Br)c1ccccc1
InChIInChI=1S/C15H19BrO2/c16-13-10-6-1-2-7-11-14(13)18-15(17)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2/t13-,14-/m0/s1
InChIKeyCOJWXLCREKEZDO-KBPBESRZSA-N
MW311.22 g/mol
LogP4.33
Rot. Bonds2

About [(1S,2S)-2-bromocyclooctyl] benzoate

[(1S,2S)-2-bromocyclooctyl] benzoate (PubChem CID 135055560) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is [(1S,2S)-2-bromocyclooctyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-bromocyclooctyl] benzoate
PubChem CID135055560
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name[(1S,2S)-2-bromocyclooctyl] benzoate
SMILESO=C(O[C@H]1CCCCCC[C@@H]1Br)c1ccccc1
InChIInChI=1S/C15H19BrO2/c16-13-10-6-1-2-7-11-14(13)18-15(17)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2/t13-,14-/m0/s1
InChIKeyCOJWXLCREKEZDO-KBPBESRZSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-bromocyclooctyl] benzoate?
The IUPAC name of [(1S,2S)-2-bromocyclooctyl] benzoate (CID 135055560) is [(1S,2S)-2-bromocyclooctyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-bromocyclooctyl] benzoate?
The canonical SMILES for [(1S,2S)-2-bromocyclooctyl] benzoate is O=C(O[C@H]1CCCCCC[C@@H]1Br)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-bromocyclooctyl] benzoate?
The InChIKey is COJWXLCREKEZDO-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19BrO2/c16-13-10-6-1-2-7-11-14(13)18-15(17)12-8-4-3-5-9-12/h3-5,8-9,13-14H,1-2,6-7,10-11H2/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-bromocyclooctyl] benzoate?
[(1S,2S)-2-bromocyclooctyl] benzoate has a molecular weight of 311.22 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-bromocyclooctyl] benzoate is sourced from PubChem (CID 135055560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).