3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane

C13H25BrO — CID 43165211

IUPAC3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCCCCBr)CC(C)(C)C1
InChIInChI=1S/C13H25BrO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h11-12H,4-10H2,1-3H3
InChIKeyDYKNNEOEEGOMNA-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.39
Rot. Bonds5

About 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane

3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane (PubChem CID 43165211) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
PubChem CID43165211
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCCCCBr)CC(C)(C)C1
InChIInChI=1S/C13H25BrO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h11-12H,4-10H2,1-3H3
InChIKeyDYKNNEOEEGOMNA-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.39
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 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane (CID 43165211) is 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane is CC1CC(OCCCCBr)CC(C)(C)C1.
What is the InChIKey of 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane?
The InChIKey is DYKNNEOEEGOMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane?
3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane has a molecular weight of 277.25 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 43165211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).