1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane

C13H25BrO — CID 64994566

IUPAC1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane
SMILESCCC(CBr)COC1CCCCC1CC
InChIInChI=1S/C13H25BrO/c1-3-11(9-14)10-15-13-8-6-5-7-12(13)4-2/h11-13H,3-10H2,1-2H3
InChIKeyQYIKIZPJFXCEIK-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane

1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane (PubChem CID 64994566) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane
PubChem CID64994566
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane
SMILESCCC(CBr)COC1CCCCC1CC
InChIInChI=1S/C13H25BrO/c1-3-11(9-14)10-15-13-8-6-5-7-12(13)4-2/h11-13H,3-10H2,1-2H3
InChIKeyQYIKIZPJFXCEIK-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.39
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

1-(Bromomethyl)-4-methoxycyclohexane
CID 21706529
rac-(2R,4r,6S)-4-(bromomethyl)-2,6-dimethyloxane
CID 132342059
(2-Bromo-1-methoxyethyl)cyclohexane
CID 122164135
Cyclohexyl-ather
CID 59678177
2-Methylcyclohexyl butyl ether
CID 77401032
1-Cyclohexylethanol, n-propyl ether
CID 18725350
(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12857346
2-[2-(Bromomethyl)butyl]oxolane
CID 66041849
(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
CID 102039282
(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 134858953
(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
CID 166449052
1-Ethyl-2-methoxycyclohexane
CID 13641920

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane (CID 64994566) is 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane is CCC(CBr)COC1CCCCC1CC.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane?
The InChIKey is QYIKIZPJFXCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-3-11(9-14)10-15-13-8-6-5-7-12(13)4-2/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane?
1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane has a molecular weight of 277.25 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane is sourced from PubChem (CID 64994566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).