1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene

C18H29BrO2 — CID 65006234

IUPAC1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
SMILESCCCC(CBr)(CCC)COc1ccc(CCOC)cc1
InChIInChI=1S/C18H29BrO2/c1-4-11-18(14-19,12-5-2)15-21-17-8-6-16(7-9-17)10-13-20-3/h6-9H,4-5,10-15H2,1-3H3
InChIKeyHYLWIWMDCYRTBO-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.24
Rot. Bonds11

About 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene

1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene (PubChem CID 65006234) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
PubChem CID65006234
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
SMILESCCCC(CBr)(CCC)COc1ccc(CCOC)cc1
InChIInChI=1S/C18H29BrO2/c1-4-11-18(14-19,12-5-2)15-21-17-8-6-16(7-9-17)10-13-20-3/h6-9H,4-5,10-15H2,1-3H3
InChIKeyHYLWIWMDCYRTBO-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene (CID 65006234) is 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene is CCCC(CBr)(CCC)COc1ccc(CCOC)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene?
The InChIKey is HYLWIWMDCYRTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2/c1-4-11-18(14-19,12-5-2)15-21-17-8-6-16(7-9-17)10-13-20-3/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene?
1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene has a molecular weight of 357.33 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene is sourced from PubChem (CID 65006234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).