2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate

C58H106O14 — CID 169059655

IUPAC2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCOCC(COCCOOCCOOCCOOCCOCc1ccccc1)OCCCCCCCC(=O)OCC(CCCCC)CCCCC
InChIInChI=1S/C58H106O14/c1-5-9-13-23-35-54(30-12-8-4)49-65-57(59)36-26-16-14-18-28-38-61-51-56(64-39-29-19-15-17-27-37-58(60)66-50-55(31-21-10-6-2)32-22-11-7-3)52-63-41-43-68-70-45-47-72-71-46-44-69-67-42-40-62-48-53-33-24-20-25-34-53/h20,24-25,33-34,54-56H,5-19,21-23,26-32,35-52H2,1-4H3
InChIKeyOPBNOISLHXHSFY-UHFFFAOYSA-N
MW1027.47 g/mol
LogP13.79
Rot. Bonds58

About 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate

2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate (PubChem CID 169059655) has the molecular formula C58H106O14 and a molecular weight of 1027.47 g/mol. Its IUPAC name is 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate.

Molecular Properties

Compound Name2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
PubChem CID169059655
Molecular FormulaC58H106O14
Molecular Weight1027.47 g/mol
Exact Mass1026.76
IUPAC Name2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCOCC(COCCOOCCOOCCOOCCOCc1ccccc1)OCCCCCCCC(=O)OCC(CCCCC)CCCCC
InChIInChI=1S/C58H106O14/c1-5-9-13-23-35-54(30-12-8-4)49-65-57(59)36-26-16-14-18-28-38-61-51-56(64-39-29-19-15-17-27-37-58(60)66-50-55(31-21-10-6-2)32-22-11-7-3)52-63-41-43-68-70-45-47-72-71-46-44-69-67-42-40-62-48-53-33-24-20-25-34-53/h20,24-25,33-34,54-56H,5-19,21-23,26-32,35-52H2,1-4H3
InChIKeyOPBNOISLHXHSFY-UHFFFAOYSA-N
XLogP13.79
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.47
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate with MolForge

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Related Compounds

[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2,3-didecoxypropyl decanoate
CID 87344729
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317564

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate?
The IUPAC name of 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate (CID 169059655) is 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate.
What is the SMILES notation for 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate?
The canonical SMILES for 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate is CCCCCCC(CCCC)COC(=O)CCCCCCCOCC(COCCOOCCOOCCOOCCOCc1ccccc1)OCCCCCCCC(=O)OCC(CCCCC)CCCCC.
What is the InChIKey of 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate?
The InChIKey is OPBNOISLHXHSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H106O14/c1-5-9-13-23-35-54(30-12-8-4)49-65-57(59)36-26-16-14-18-28-38-61-51-56(64-39-29-19-15-17-27-37-58(60)66-50-55(31-21-10-6-2)32-22-11-7-3)52-63-41-43-68-70-45-47-72-71-46-44-69-67-42-40-62-48-53-33-24-20-25-34-53/h20,24-25,33-34,54-56H,5-19,21-23,26-32,35-52H2,1-4H3.
What are the key properties of 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate?
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate has a molecular weight of 1027.47 g/mol, XLogP of 13.79, 58 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate is sourced from PubChem (CID 169059655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).