5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene

C16H23BrO — CID 64750283

IUPAC5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene
SMILESCc1cc(CBr)cc(C)c1OC1CCC(C)CC1
InChIInChI=1S/C16H23BrO/c1-11-4-6-15(7-5-11)18-16-12(2)8-14(10-17)9-13(16)3/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyXDWVKBVQZVAJEB-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.16
Rot. Bonds3

About 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene

5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene (PubChem CID 64750283) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene
PubChem CID64750283
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene
SMILESCc1cc(CBr)cc(C)c1OC1CCC(C)CC1
InChIInChI=1S/C16H23BrO/c1-11-4-6-15(7-5-11)18-16-12(2)8-14(10-17)9-13(16)3/h8-9,11,15H,4-7,10H2,1-3H3
InChIKeyXDWVKBVQZVAJEB-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene (CID 64750283) is 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene is Cc1cc(CBr)cc(C)c1OC1CCC(C)CC1.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene?
The InChIKey is XDWVKBVQZVAJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-11-4-6-15(7-5-11)18-16-12(2)8-14(10-17)9-13(16)3/h8-9,11,15H,4-7,10H2,1-3H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene?
5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene has a molecular weight of 311.26 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene is sourced from PubChem (CID 64750283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).