1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane

C12H23BrO2 — CID 62106378

IUPAC1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane
SMILESCC(C)OCCOC1(CBr)CCCCC1
InChIInChI=1S/C12H23BrO2/c1-11(2)14-8-9-15-12(10-13)6-4-3-5-7-12/h11H,3-10H2,1-2H3
InChIKeyQONXVJNQNXKRRJ-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.53
Rot. Bonds6

About 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane

1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane (PubChem CID 62106378) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane
PubChem CID62106378
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane
SMILESCC(C)OCCOC1(CBr)CCCCC1
InChIInChI=1S/C12H23BrO2/c1-11(2)14-8-9-15-12(10-13)6-4-3-5-7-12/h11H,3-10H2,1-2H3
InChIKeyQONXVJNQNXKRRJ-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane (CID 62106378) is 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane is CC(C)OCCOC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane?
The InChIKey is QONXVJNQNXKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-11(2)14-8-9-15-12(10-13)6-4-3-5-7-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane?
1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane has a molecular weight of 279.22 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-propan-2-yloxyethoxy)cyclohexane is sourced from PubChem (CID 62106378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).