[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene

C78H94O14 — CID 54208007

IUPAC[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene
SMILESCC(CCCOc1ccccc1)(CCOc1ccccc1)C(OO)(OOC(OO)(C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1
InChIInChI=1S/C78H94O14/c1-73(53-61-85-69-41-21-9-22-42-69,49-29-57-81-65-33-13-5-14-34-65)77(89-79,74(2,54-62-86-70-43-23-10-24-44-70)50-30-58-82-66-35-15-6-16-36-66)91-92-78(90-80,75(3,55-63-87-71-45-25-11-26-46-71)51-31-59-83-67-37-17-7-18-38-67)76(4,56-64-88-72-47-27-12-28-48-72)52-32-60-84-68-39-19-8-20-40-68/h5-28,33-48,79-80H,29-32,49-64H2,1-4H3
InChIKeyPTXKYRBVPWMNRU-UHFFFAOYSA-N
MW1255.60 g/mol
LogP18.64
Rot. Bonds45

About [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene

[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene (PubChem CID 54208007) has the molecular formula C78H94O14 and a molecular weight of 1255.60 g/mol. Its IUPAC name is [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene.

Molecular Properties

Compound Name[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene
PubChem CID54208007
Molecular FormulaC78H94O14
Molecular Weight1255.60 g/mol
Exact Mass1254.66
IUPAC Name[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene
SMILESCC(CCCOc1ccccc1)(CCOc1ccccc1)C(OO)(OOC(OO)(C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1
InChIInChI=1S/C78H94O14/c1-73(53-61-85-69-41-21-9-22-42-69,49-29-57-81-65-33-13-5-14-34-65)77(89-79,74(2,54-62-86-70-43-23-10-24-44-70)50-30-58-82-66-35-15-6-16-36-66)91-92-78(90-80,75(3,55-63-87-71-45-25-11-26-46-71)51-31-59-83-67-37-17-7-18-38-67)76(4,56-64-88-72-47-27-12-28-48-72)52-32-60-84-68-39-19-8-20-40-68/h5-28,33-48,79-80H,29-32,49-64H2,1-4H3
InChIKeyPTXKYRBVPWMNRU-UHFFFAOYSA-N
XLogP18.64
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds45
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.60
LogP ≤ 518.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene with MolForge

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Launch Full Analysis

Related Compounds

4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632
3-methyl-1-phenoxypentan-3-ol
CID 139819683
2-ethyl-2-methyl-5-phenoxypentan-1-ol
CID 66059804
2-methyl-2-(methylamino)-5-phenoxypentan-1-ol
CID 64803953
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
(2,2-dimethyl-4-phenoxybutyl)benzene
CID 145278687
2-amino-2-methyl-6-phenoxyhexan-1-ol
CID 64803768
3,4-dimethyl-1-phenoxypentan-3-amine
CID 114998451
2,3-dimethyl-3-(3-phenoxypropoxy)butan-2-ol
CID 175326369
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826

Frequently Asked Questions

What is the IUPAC name of [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene?
The IUPAC name of [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene (CID 54208007) is [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene.
What is the SMILES notation for [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene?
The canonical SMILES for [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene is CC(CCCOc1ccccc1)(CCOc1ccccc1)C(OO)(OOC(OO)(C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1)C(C)(CCCOc1ccccc1)CCOc1ccccc1.
What is the InChIKey of [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene?
The InChIKey is PTXKYRBVPWMNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H94O14/c1-73(53-61-85-69-41-21-9-22-42-69,49-29-57-81-65-33-13-5-14-34-65)77(89-79,74(2,54-62-86-70-43-23-10-24-44-70)50-30-58-82-66-35-15-6-16-36-66)91-92-78(90-80,75(3,55-63-87-71-45-25-11-26-46-71)51-31-59-83-67-37-17-7-18-38-67)76(4,56-64-88-72-47-27-12-28-48-72)52-32-60-84-68-39-19-8-20-40-68/h5-28,33-48,79-80H,29-32,49-64H2,1-4H3.
What are the key properties of [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene?
[5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene has a molecular weight of 1255.60 g/mol, XLogP of 18.64, 45 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroperoxy-5-[5-hydroperoxy-4,6-dimethyl-1,9-diphenoxy-4,6-bis(2-phenoxyethyl)nonan-5-yl]peroxy-4,6-dimethyl-9-phenoxy-4,6-bis(2-phenoxyethyl)nonoxy]benzene is sourced from PubChem (CID 54208007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).