[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate

C27H45BrO5 — CID 167219452

IUPAC[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate
SMILESCCCCC(CC)COc1ccc(COOC(=O)CCCBr)cc1OCC(CC)CCCC
InChIInChI=1S/C27H45BrO5/c1-5-9-12-22(7-3)19-30-25-16-15-24(21-32-33-27(29)14-11-17-28)18-26(25)31-20-23(8-4)13-10-6-2/h15-16,18,22-23H,5-14,17,19-21H2,1-4H3
InChIKeyOHLJXPOPUSKCRL-UHFFFAOYSA-N
MW529.56 g/mol
LogP8.03
Rot. Bonds20

About [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate

[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate (PubChem CID 167219452) has the molecular formula C27H45BrO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate.

Molecular Properties

Compound Name[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate
PubChem CID167219452
Molecular FormulaC27H45BrO5
Molecular Weight529.56 g/mol
Exact Mass528.25
IUPAC Name[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate
SMILESCCCCC(CC)COc1ccc(COOC(=O)CCCBr)cc1OCC(CC)CCCC
InChIInChI=1S/C27H45BrO5/c1-5-9-12-22(7-3)19-30-25-16-15-24(21-32-33-27(29)14-11-17-28)18-26(25)31-20-23(8-4)13-10-6-2/h15-16,18,22-23H,5-14,17,19-21H2,1-4H3
InChIKeyOHLJXPOPUSKCRL-UHFFFAOYSA-N
XLogP8.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate
CID 177180278
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
CID 101028843

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate?
The IUPAC name of [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate (CID 167219452) is [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate.
What is the SMILES notation for [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate?
The canonical SMILES for [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate is CCCCC(CC)COc1ccc(COOC(=O)CCCBr)cc1OCC(CC)CCCC.
What is the InChIKey of [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate?
The InChIKey is OHLJXPOPUSKCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BrO5/c1-5-9-12-22(7-3)19-30-25-16-15-24(21-32-33-27(29)14-11-17-28)18-26(25)31-20-23(8-4)13-10-6-2/h15-16,18,22-23H,5-14,17,19-21H2,1-4H3.
What are the key properties of [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate?
[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate has a molecular weight of 529.56 g/mol, XLogP of 8.03, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate is sourced from PubChem (CID 167219452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).