4,4-bis(bromomethyl)heptoxybenzene

C15H22Br2O — CID 79456499

IUPAC4,4-bis(bromomethyl)heptoxybenzene
SMILESCCCC(CBr)(CBr)CCCOc1ccccc1
InChIInChI=1S/C15H22Br2O/c1-2-9-15(12-16,13-17)10-6-11-18-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyARWLYCNVYFJGQA-UHFFFAOYSA-N
MW378.15 g/mol
LogP5.42
Rot. Bonds9

About 4,4-bis(bromomethyl)heptoxybenzene

4,4-bis(bromomethyl)heptoxybenzene (PubChem CID 79456499) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 4,4-bis(bromomethyl)heptoxybenzene.

Molecular Properties

Compound Name4,4-bis(bromomethyl)heptoxybenzene
PubChem CID79456499
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name4,4-bis(bromomethyl)heptoxybenzene
SMILESCCCC(CBr)(CBr)CCCOc1ccccc1
InChIInChI=1S/C15H22Br2O/c1-2-9-15(12-16,13-17)10-6-11-18-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyARWLYCNVYFJGQA-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(chloromethyl)hexoxybenzene
CID 79447958
[4-(bromomethyl)-4-methylhex-5-enoxy]benzene
CID 102642192
pentoxybenzene;undecane
CID 174778179
[3-(chloromethyl)-3-ethylheptoxy]benzene
CID 66034921
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
4,4-bis(bromomethyl)heptane
CID 79004116
[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
CID 79456509
1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
CID 65005885
2-(2-phenoxyethoxy)pentan-2-ol
CID 141202879

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(bromomethyl)heptoxybenzene?
The IUPAC name of 4,4-bis(bromomethyl)heptoxybenzene (CID 79456499) is 4,4-bis(bromomethyl)heptoxybenzene.
What is the SMILES notation for 4,4-bis(bromomethyl)heptoxybenzene?
The canonical SMILES for 4,4-bis(bromomethyl)heptoxybenzene is CCCC(CBr)(CBr)CCCOc1ccccc1.
What is the InChIKey of 4,4-bis(bromomethyl)heptoxybenzene?
The InChIKey is ARWLYCNVYFJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-2-9-15(12-16,13-17)10-6-11-18-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of 4,4-bis(bromomethyl)heptoxybenzene?
4,4-bis(bromomethyl)heptoxybenzene has a molecular weight of 378.15 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(bromomethyl)heptoxybenzene is sourced from PubChem (CID 79456499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).