4-(8-bromooctoxy)-1,1-dimethylcyclohexane

C16H31BrO — CID 141315098

IUPAC4-(8-bromooctoxy)-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OCCCCCCCCBr)CC1
InChIInChI=1S/C16H31BrO/c1-16(2)11-9-15(10-12-16)18-14-8-6-4-3-5-7-13-17/h15H,3-14H2,1-2H3
InChIKeyRJTOYJVXGPUBDU-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.71
Rot. Bonds9

About 4-(8-bromooctoxy)-1,1-dimethylcyclohexane

4-(8-bromooctoxy)-1,1-dimethylcyclohexane (PubChem CID 141315098) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-(8-bromooctoxy)-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-(8-bromooctoxy)-1,1-dimethylcyclohexane
PubChem CID141315098
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Name4-(8-bromooctoxy)-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OCCCCCCCCBr)CC1
InChIInChI=1S/C16H31BrO/c1-16(2)11-9-15(10-12-16)18-14-8-6-4-3-5-7-13-17/h15H,3-14H2,1-2H3
InChIKeyRJTOYJVXGPUBDU-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.71
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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Related Compounds

1-(Bromomethyl)-1-(methoxymethyl)cyclohexane
CID 65002549
3-(Bromomethyl)-2-oxaspiro(4.5)decane
CID 86015011
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclohexane
CID 66276533
4-(2-Bromoethyl)-4-pentyloxane
CID 10849128
1-Bromo-3-(bromomethyl)-2-oxaspiro[4.5]decane
CID 11723010
2-(7-Bromo-2,2-dimethylheptyl)oxane
CID 66616986
2-(5-Bromo-2,2-dimethylpentyl)oxane
CID 66617081
2-(6-Bromo-2,2-dimethylhexyl)oxane
CID 69790276
1-(Bromomethyl)-4-[2-(4-methylcyclohexyl)ethoxy]cyclohexane
CID 89042779
1-(3-Bromo-2-ethoxypropyl)-4-methylcyclohexane
CID 123774079
2-[2-(Bromomethyl)-2-methylpentyl]oxane
CID 140052027
11-[1-(2-Bromoethoxy)nonyl]-11-tert-butylhenicosane
CID 150049156

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromooctoxy)-1,1-dimethylcyclohexane?
The IUPAC name of 4-(8-bromooctoxy)-1,1-dimethylcyclohexane (CID 141315098) is 4-(8-bromooctoxy)-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-(8-bromooctoxy)-1,1-dimethylcyclohexane?
The canonical SMILES for 4-(8-bromooctoxy)-1,1-dimethylcyclohexane is CC1(C)CCC(OCCCCCCCCBr)CC1.
What is the InChIKey of 4-(8-bromooctoxy)-1,1-dimethylcyclohexane?
The InChIKey is RJTOYJVXGPUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-16(2)11-9-15(10-12-16)18-14-8-6-4-3-5-7-13-17/h15H,3-14H2,1-2H3.
What are the key properties of 4-(8-bromooctoxy)-1,1-dimethylcyclohexane?
4-(8-bromooctoxy)-1,1-dimethylcyclohexane has a molecular weight of 319.33 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromooctoxy)-1,1-dimethylcyclohexane is sourced from PubChem (CID 141315098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).