1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene

C19H31BrO — CID 107664467

IUPAC1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
SMILESCCCC(CBr)(CCC)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C19H31BrO/c1-5-12-19(14-20,13-6-2)15-21-18-10-8-17(9-11-18)16(4)7-3/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyBGKUISCTUAHPJT-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.56
Rot. Bonds10

About 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene

1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene (PubChem CID 107664467) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
PubChem CID107664467
Molecular FormulaC19H31BrO
Molecular Weight355.36 g/mol
Exact Mass354.16
IUPAC Name1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
SMILESCCCC(CBr)(CCC)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C19H31BrO/c1-5-12-19(14-20,13-6-2)15-21-18-10-8-17(9-11-18)16(4)7-3/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyBGKUISCTUAHPJT-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.56
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 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene (CID 107664467) is 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene is CCCC(CBr)(CCC)COc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene?
The InChIKey is BGKUISCTUAHPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO/c1-5-12-19(14-20,13-6-2)15-21-18-10-8-17(9-11-18)16(4)7-3/h8-11,16H,5-7,12-15H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene?
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene has a molecular weight of 355.36 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene is sourced from PubChem (CID 107664467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).