bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate

C28H46O12 — CID 154255767

IUPACbis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
SMILESCCCCOCCOCCOCCOOC(=O)c1ccc(C(=O)OOCCOCCOCCOCCCC)cc1
InChIInChI=1S/C28H46O12/c1-3-5-11-31-13-15-33-17-19-35-21-23-37-39-27(29)25-7-9-26(10-8-25)28(30)40-38-24-22-36-20-18-34-16-14-32-12-6-4-2/h7-10H,3-6,11-24H2,1-2H3
InChIKeyPNAQZRUTQPFXIZ-UHFFFAOYSA-N
MW574.66 g/mol
LogP3.56
Rot. Bonds28

About bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate

bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate (PubChem CID 154255767) has the molecular formula C28H46O12 and a molecular weight of 574.66 g/mol. Its IUPAC name is bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate.

Molecular Properties

Compound Namebis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
PubChem CID154255767
Molecular FormulaC28H46O12
Molecular Weight574.66 g/mol
Exact Mass574.30
IUPAC Namebis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
SMILESCCCCOCCOCCOCCOOC(=O)c1ccc(C(=O)OOCCOCCOCCOCCCC)cc1
InChIInChI=1S/C28H46O12/c1-3-5-11-31-13-15-33-17-19-35-21-23-37-39-27(29)25-7-9-26(10-8-25)28(30)40-38-24-22-36-20-18-34-16-14-32-12-6-4-2/h7-10H,3-6,11-24H2,1-2H3
InChIKeyPNAQZRUTQPFXIZ-UHFFFAOYSA-N
XLogP3.56
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
1-hydroxybutyl 4-butylperoxycarbonylbenzoate
CID 88903270
cerium;pentyl benzenecarboperoxoate
CID 159802548
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate?
The IUPAC name of bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate (CID 154255767) is bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate.
What is the SMILES notation for bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate?
The canonical SMILES for bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate is CCCCOCCOCCOCCOOC(=O)c1ccc(C(=O)OOCCOCCOCCOCCCC)cc1.
What is the InChIKey of bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate?
The InChIKey is PNAQZRUTQPFXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O12/c1-3-5-11-31-13-15-33-17-19-35-21-23-37-39-27(29)25-7-9-26(10-8-25)28(30)40-38-24-22-36-20-18-34-16-14-32-12-6-4-2/h7-10H,3-6,11-24H2,1-2H3.
What are the key properties of bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate?
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate has a molecular weight of 574.66 g/mol, XLogP of 3.56, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate is sourced from PubChem (CID 154255767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).