bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate

C24H38O8 — CID 175411464

IUPACbis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
SMILESO=C(OOCCCCCCCCO)c1ccccc1C(=O)OOCCCCCCCCO
InChIInChI=1S/C24H38O8/c25-17-11-5-1-3-7-13-19-29-31-23(27)21-15-9-10-16-22(21)24(28)32-30-20-14-8-4-2-6-12-18-26/h9-10,15-16,25-26H,1-8,11-14,17-20H2
InChIKeyJRFLVCNJBRGMES-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.53
Rot. Bonds20

About bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate

bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate (PubChem CID 175411464) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate.

Molecular Properties

Compound Namebis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
PubChem CID175411464
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
SMILESO=C(OOCCCCCCCCO)c1ccccc1C(=O)OOCCCCCCCCO
InChIInChI=1S/C24H38O8/c25-17-11-5-1-3-7-13-19-29-31-23(27)21-15-9-10-16-22(21)24(28)32-30-20-14-8-4-2-6-12-18-26/h9-10,15-16,25-26H,1-8,11-14,17-20H2
InChIKeyJRFLVCNJBRGMES-UHFFFAOYSA-N
XLogP4.53
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(2-hydroxyethylperoxycarbonyl)benzoic acid
CID 19384830
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
8-hydroxyoctyl 3-phenylprop-2-eneperoxoate
CID 150010433
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
6-[10-(6-hydroxyhexoxy)anthracen-9-yl]oxyhexan-1-ol
CID 153326321
butyl 2-tert-butylbenzenecarboperoxoate
CID 175803768
2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 150225256
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
cerium;pentyl benzenecarboperoxoate
CID 159802548

Frequently Asked Questions

What is the IUPAC name of bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate?
The IUPAC name of bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate (CID 175411464) is bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate.
What is the SMILES notation for bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate?
The canonical SMILES for bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate is O=C(OOCCCCCCCCO)c1ccccc1C(=O)OOCCCCCCCCO.
What is the InChIKey of bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate?
The InChIKey is JRFLVCNJBRGMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c25-17-11-5-1-3-7-13-19-29-31-23(27)21-15-9-10-16-22(21)24(28)32-30-20-14-8-4-2-6-12-18-26/h9-10,15-16,25-26H,1-8,11-14,17-20H2.
What are the key properties of bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate?
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate has a molecular weight of 454.56 g/mol, XLogP of 4.53, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate is sourced from PubChem (CID 175411464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).