[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate

C33H57BrO5 — CID 177180278

IUPAC[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate
SMILESCCCCC(CC)COc1cc(OC(=O)CCCBr)cc(OC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C33H57BrO5/c1-7-13-17-26(10-4)24-36-30-22-29(39-32(35)20-16-21-34)23-31(38-28(12-6)19-15-9-3)33(30)37-25-27(11-5)18-14-8-2/h22-23,26-28H,7-21,24-25H2,1-6H3
InChIKeyZYIJUWNRPWUWMT-UHFFFAOYSA-N
MW613.72 g/mol
LogP10.31
Rot. Bonds24

About [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate

[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate (PubChem CID 177180278) has the molecular formula C33H57BrO5 and a molecular weight of 613.72 g/mol. Its IUPAC name is [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate.

Molecular Properties

Compound Name[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate
PubChem CID177180278
Molecular FormulaC33H57BrO5
Molecular Weight613.72 g/mol
Exact Mass612.34
IUPAC Name[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate
SMILESCCCCC(CC)COc1cc(OC(=O)CCCBr)cc(OC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C33H57BrO5/c1-7-13-17-26(10-4)24-36-30-22-29(39-32(35)20-16-21-34)23-31(38-28(12-6)19-15-9-3)33(30)37-25-27(11-5)18-14-8-2/h22-23,26-28H,7-21,24-25H2,1-6H3
InChIKeyZYIJUWNRPWUWMT-UHFFFAOYSA-N
XLogP10.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
[3,4-bis(2-ethylhexoxy)phenyl]methyl 4-bromobutaneperoxoate
CID 167219452
[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
CID 177246683
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
CID 177180317

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate?
The IUPAC name of [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate (CID 177180278) is [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate.
What is the SMILES notation for [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate?
The canonical SMILES for [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate is CCCCC(CC)COc1cc(OC(=O)CCCBr)cc(OC(CC)CCCC)c1OCC(CC)CCCC.
What is the InChIKey of [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate?
The InChIKey is ZYIJUWNRPWUWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57BrO5/c1-7-13-17-26(10-4)24-36-30-22-29(39-32(35)20-16-21-34)23-31(38-28(12-6)19-15-9-3)33(30)37-25-27(11-5)18-14-8-2/h22-23,26-28H,7-21,24-25H2,1-6H3.
What are the key properties of [3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate?
[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate has a molecular weight of 613.72 g/mol, XLogP of 10.31, 24 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)-5-heptan-3-yloxyphenyl] 4-bromobutanoate is sourced from PubChem (CID 177180278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).