propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate

C64H118O7 — CID 153328133

IUPACpropanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OOC(=O)CC)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H118O7/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-67-60-57-59(64(66)71-70-62(65)8-4)58-61(68-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)63(60)69-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h57-58H,5-56H2,1-4H3
InChIKeyFXTGLZIDXSFUSX-UHFFFAOYSA-N
MW999.64 g/mol
LogP21.63
Rot. Bonds56

About propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate

propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate (PubChem CID 153328133) has the molecular formula C64H118O7 and a molecular weight of 999.64 g/mol. Its IUPAC name is propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate.

Molecular Properties

Compound Namepropanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
PubChem CID153328133
Molecular FormulaC64H118O7
Molecular Weight999.64 g/mol
Exact Mass998.89
IUPAC Namepropanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OOC(=O)CC)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H118O7/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-67-60-57-59(64(66)71-70-62(65)8-4)58-61(68-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)63(60)69-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h57-58H,5-56H2,1-4H3
InChIKeyFXTGLZIDXSFUSX-UHFFFAOYSA-N
XLogP21.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.64
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
CID 102277794
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
CID 153328104
2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 102245213

Frequently Asked Questions

What is the IUPAC name of propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate?
The IUPAC name of propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate (CID 153328133) is propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate.
What is the SMILES notation for propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate?
The canonical SMILES for propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OOC(=O)CC)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate?
The InChIKey is FXTGLZIDXSFUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H118O7/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-67-60-57-59(64(66)71-70-62(65)8-4)58-61(68-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)63(60)69-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h57-58H,5-56H2,1-4H3.
What are the key properties of propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate?
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate has a molecular weight of 999.64 g/mol, XLogP of 21.63, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate is sourced from PubChem (CID 153328133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).