4-bromo-3-(cyclohexylmethyl)oxane

C12H21BrO — CID 106471634

IUPAC4-bromo-3-(cyclohexylmethyl)oxane
SMILESBrC1CCOCC1CC1CCCCC1
InChIInChI=1S/C12H21BrO/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h10-12H,1-9H2
InChIKeyBBSKPRJUOGERPS-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.76
Rot. Bonds2

About 4-bromo-3-(cyclohexylmethyl)oxane

4-bromo-3-(cyclohexylmethyl)oxane (PubChem CID 106471634) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-bromo-3-(cyclohexylmethyl)oxane.

Molecular Properties

Compound Name4-bromo-3-(cyclohexylmethyl)oxane
PubChem CID106471634
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name4-bromo-3-(cyclohexylmethyl)oxane
SMILESBrC1CCOCC1CC1CCCCC1
InChIInChI=1S/C12H21BrO/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h10-12H,1-9H2
InChIKeyBBSKPRJUOGERPS-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Bromobutyl)oxane
CID 57699701
Pyran, 4-bromo-3-propyltetrahydro
CID 142477
rac-(1R,5S,7s)-7-(bromomethyl)-3-oxabicyclo[3.3.1]nonane
CID 165845383
9-Bromo-3-oxaspiro[5.5]undecane
CID 165998733
(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
CID 102039282
(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
CID 166449052
2-(6-Bromohexoxy)ethylcyclohexane
CID 19987546
6-Bromohexoxymethylcyclohexane
CID 19987560
2-(4-Bromobutoxy)ethylcyclohexane
CID 20471782
1-Bromopropoxymethylcyclohexane
CID 22599123
1-Bromo-1-butoxy-3,7-dimethyloctane
CID 23454311
5-(Cyclohexylmethoxy)pentyl bromide
CID 54015431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclohexylmethyl)oxane?
The IUPAC name of 4-bromo-3-(cyclohexylmethyl)oxane (CID 106471634) is 4-bromo-3-(cyclohexylmethyl)oxane.
What is the SMILES notation for 4-bromo-3-(cyclohexylmethyl)oxane?
The canonical SMILES for 4-bromo-3-(cyclohexylmethyl)oxane is BrC1CCOCC1CC1CCCCC1.
What is the InChIKey of 4-bromo-3-(cyclohexylmethyl)oxane?
The InChIKey is BBSKPRJUOGERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c13-12-6-7-14-9-11(12)8-10-4-2-1-3-5-10/h10-12H,1-9H2.
What are the key properties of 4-bromo-3-(cyclohexylmethyl)oxane?
4-bromo-3-(cyclohexylmethyl)oxane has a molecular weight of 261.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclohexylmethyl)oxane is sourced from PubChem (CID 106471634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).