methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

C63H114O29 — CID 122449041

IUPACmethyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)OC)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C63H114O29/c1-62(2,3)91-58(64)9-11-69-15-17-72-21-23-75-25-27-77-29-31-79-33-35-81-37-39-83-41-44-85-47-50-88-56-53-55(61(66)68-8)54-57(60(56)90-52-49-87-46-43-74-20-19-71-14-13-67-7)89-51-48-86-45-42-84-40-38-82-36-34-80-32-30-78-28-26-76-24-22-73-18-16-70-12-10-59(65)92-63(4,5)6/h53-54H,9-52H2,1-8H3
InChIKeyVYOZZOHDAHVVNE-UHFFFAOYSA-N
MW1335.58 g/mol
LogP4.03
Rot. Bonds70

About methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 122449041) has the molecular formula C63H114O29 and a molecular weight of 1335.58 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID122449041
Molecular FormulaC63H114O29
Molecular Weight1335.58 g/mol
Exact Mass1334.74
IUPAC Namemethyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)OC)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C63H114O29/c1-62(2,3)91-58(64)9-11-69-15-17-72-21-23-75-25-27-77-29-31-79-33-35-81-37-39-83-41-44-85-47-50-88-56-53-55(61(66)68-8)54-57(60(56)90-52-49-87-46-43-74-20-19-71-14-13-67-7)89-51-48-86-45-42-84-40-38-82-36-34-80-32-30-78-28-26-76-24-22-73-18-16-70-12-10-59(65)92-63(4,5)6/h53-54H,9-52H2,1-8H3
InChIKeyVYOZZOHDAHVVNE-UHFFFAOYSA-N
XLogP4.03
TPSA291.19 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds70
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate with MolForge

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Related Compounds

methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
CID 153328104
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
methyl 3,4,5-tripropoxybenzoate
CID 19820325
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
CID 102410826
1-[3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 143391101
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 122449041) is methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is COCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc(C(=O)OC)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is VYOZZOHDAHVVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H114O29/c1-62(2,3)91-58(64)9-11-69-15-17-72-21-23-75-25-27-77-29-31-79-33-35-81-37-39-83-41-44-85-47-50-88-56-53-55(61(66)68-8)54-57(60(56)90-52-49-87-46-43-74-20-19-71-14-13-67-7)89-51-48-86-45-42-84-40-38-82-36-34-80-32-30-78-28-26-76-24-22-73-18-16-70-12-10-59(65)92-63(4,5)6/h53-54H,9-52H2,1-8H3.
What are the key properties of methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 1335.58 g/mol, XLogP of 4.03, 70 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 122449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).