4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene

C16H23BrO2 — CID 121417507

IUPAC4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene
SMILESCCOCOc1ccc(Br)cc1C1(C)CCCCC1
InChIInChI=1S/C16H23BrO2/c1-3-18-12-19-15-8-7-13(17)11-14(15)16(2)9-5-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyHXDXEODLGIDCTG-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.04
Rot. Bonds5

About 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene

4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene (PubChem CID 121417507) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene
PubChem CID121417507
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene
SMILESCCOCOc1ccc(Br)cc1C1(C)CCCCC1
InChIInChI=1S/C16H23BrO2/c1-3-18-12-19-15-8-7-13(17)11-14(15)16(2)9-5-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyHXDXEODLGIDCTG-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene?
The IUPAC name of 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene (CID 121417507) is 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene.
What is the SMILES notation for 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene?
The canonical SMILES for 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene is CCOCOc1ccc(Br)cc1C1(C)CCCCC1.
What is the InChIKey of 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene?
The InChIKey is HXDXEODLGIDCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-3-18-12-19-15-8-7-13(17)11-14(15)16(2)9-5-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene?
4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene has a molecular weight of 327.26 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(ethoxymethoxy)-2-(1-methylcyclohexyl)benzene is sourced from PubChem (CID 121417507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).