trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane

C10H18Br2O — CID 131848586

IUPACtrans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane
SMILESBrCCO[C@@H]1CCCC[C@@H](Br)CC1
InChIInChI=1S/C10H18Br2O/c11-7-8-13-10-4-2-1-3-9(12)5-6-10/h9-10H,1-8H2/t9-,10-/m1/s1
InChIKeyTWHLYXZEZZJHBG-NXEZZACHSA-N
MW314.06 g/mol
LogP3.88
Rot. Bonds3

About trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane

trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane (PubChem CID 131848586) has the molecular formula C10H18Br2O and a molecular weight of 314.06 g/mol. Its IUPAC name is trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane.

Molecular Properties

Compound Nametrans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane
PubChem CID131848586
Molecular FormulaC10H18Br2O
Molecular Weight314.06 g/mol
Exact Mass311.97
IUPAC Nametrans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane
SMILESBrCCO[C@@H]1CCCC[C@@H](Br)CC1
InChIInChI=1S/C10H18Br2O/c11-7-8-13-10-4-2-1-3-9(12)5-6-10/h9-10H,1-8H2/t9-,10-/m1/s1
InChIKeyTWHLYXZEZZJHBG-NXEZZACHSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane?
The IUPAC name of trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane (CID 131848586) is trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane.
What is the SMILES notation for trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane?
The canonical SMILES for trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane is BrCCO[C@@H]1CCCC[C@@H](Br)CC1.
What is the InChIKey of trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane?
The InChIKey is TWHLYXZEZZJHBG-NXEZZACHSA-N. The full InChI is InChI=1S/C10H18Br2O/c11-7-8-13-10-4-2-1-3-9(12)5-6-10/h9-10H,1-8H2/t9-,10-/m1/s1.
What are the key properties of trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane?
trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane has a molecular weight of 314.06 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-1-bromo-4-(2-bromoethoxy)cyclooctane is sourced from PubChem (CID 131848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).