1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane

C13H23BrO — CID 114470055

IUPAC1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane
SMILESC=C(C)CCOCC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO/c1-12(2)6-9-15-11-13(10-14)7-4-3-5-8-13/h1,3-11H2,2H3
InChIKeyXGDZSZVXHKQMIB-UHFFFAOYSA-N
MW275.23 g/mol
LogP4.31
Rot. Bonds6

About 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane

1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane (PubChem CID 114470055) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane
PubChem CID114470055
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane
SMILESC=C(C)CCOCC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrO/c1-12(2)6-9-15-11-13(10-14)7-4-3-5-8-13/h1,3-11H2,2H3
InChIKeyXGDZSZVXHKQMIB-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane (CID 114470055) is 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane is C=C(C)CCOCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane?
The InChIKey is XGDZSZVXHKQMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO/c1-12(2)6-9-15-11-13(10-14)7-4-3-5-8-13/h1,3-11H2,2H3.
What are the key properties of 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane?
1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane has a molecular weight of 275.23 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclohexane is sourced from PubChem (CID 114470055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).