1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane

C16H31BrO2 — CID 103182513

IUPAC1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCOCCCOCCC1CC(C(C)(C)C)CCC1Br
InChIInChI=1S/C16H31BrO2/c1-16(2,3)14-6-7-15(17)13(12-14)8-11-19-10-5-9-18-4/h13-15H,5-12H2,1-4H3
InChIKeyIMTNKFPJUGPBHK-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.66
Rot. Bonds7

About 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane

1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane (PubChem CID 103182513) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane
PubChem CID103182513
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Name1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCOCCCOCCC1CC(C(C)(C)C)CCC1Br
InChIInChI=1S/C16H31BrO2/c1-16(2,3)14-6-7-15(17)13(12-14)8-11-19-10-5-9-18-4/h13-15H,5-12H2,1-4H3
InChIKeyIMTNKFPJUGPBHK-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618
4-tert-butyl-2-(4-methoxybutyl)cyclohexan-1-amine
CID 104648365
4-tert-butyl-2-(3-methoxypropoxy)cyclohexan-1-amine
CID 54936675
1-bromo-2-[3-(2-methoxyethoxy)propyl]-4-propylcyclohexane
CID 103411900
1-bromo-4-ethyl-2-(4-methoxybutyl)cyclohexane
CID 104649056
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
3-[2-(3-methoxypropoxy)ethyl]oxan-4-amine
CID 106469036
4-tert-butyl-2-(3-methoxypropylsulfinyl)cyclohexan-1-amine
CID 64658420
(1S,2S,4R)-1-bromo-4-tert-butyl-2-methylcyclohexane
CID 15169266
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186
2-[2-(3-methoxypropoxy)ethyl]-N-methylcyclohexan-1-amine
CID 103181114
(4-tert-butylcyclohexyl)-(3-methoxypropyl)azanium
CID 7014294

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The IUPAC name of 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane (CID 103182513) is 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The canonical SMILES for 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane is COCCCOCCC1CC(C(C)(C)C)CCC1Br.
What is the InChIKey of 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The InChIKey is IMTNKFPJUGPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-16(2,3)14-6-7-15(17)13(12-14)8-11-19-10-5-9-18-4/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane?
1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane has a molecular weight of 335.33 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane is sourced from PubChem (CID 103182513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).