4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate

C57H80O17 — CID 163903804

IUPAC4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c2ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c3ccc(C(=O)OCCO)cc3)cc2)cc1
InChIInChI=1S/C57H80O17/c1-6-28-69-52(59)46-15-17-47(18-16-46)53(60)70-33-7-29-65-38-42(2)11-12-43(3)39-66-30-8-34-71-54(61)48-19-21-49(22-20-48)55(62)72-35-9-31-67-40-44(4)13-14-45(5)41-68-32-10-36-73-56(63)50-23-25-51(26-24-50)57(64)74-37-27-58/h15-26,42-45,58H,6-14,27-41H2,1-5H3
InChIKeyWBPBWOVDJGRVNS-UHFFFAOYSA-N
MW1037.25 g/mol
LogP9.16
Rot. Bonds40

About 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate

4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 163903804) has the molecular formula C57H80O17 and a molecular weight of 1037.25 g/mol. Its IUPAC name is 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID163903804
Molecular FormulaC57H80O17
Molecular Weight1037.25 g/mol
Exact Mass1036.54
IUPAC Name4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c2ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c3ccc(C(=O)OCCO)cc3)cc2)cc1
InChIInChI=1S/C57H80O17/c1-6-28-69-52(59)46-15-17-47(18-16-46)53(60)70-33-7-29-65-38-42(2)11-12-43(3)39-66-30-8-34-71-54(61)48-19-21-49(22-20-48)55(62)72-35-9-31-67-40-44(4)13-14-45(5)41-68-32-10-36-73-56(63)50-23-25-51(26-24-50)57(64)74-37-27-58/h15-26,42-45,58H,6-14,27-41H2,1-5H3
InChIKeyWBPBWOVDJGRVNS-UHFFFAOYSA-N
XLogP9.16
TPSA214.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.25
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
4-methylheptyl benzoate
CID 163114376
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
5-methyldecyl benzoate
CID 100952637
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate (CID 163903804) is 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c2ccc(C(=O)OCCCOCC(C)CCC(C)COCCCOC(=O)c3ccc(C(=O)OCCO)cc3)cc2)cc1.
What is the InChIKey of 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is WBPBWOVDJGRVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80O17/c1-6-28-69-52(59)46-15-17-47(18-16-46)53(60)70-33-7-29-65-38-42(2)11-12-43(3)39-66-30-8-34-71-54(61)48-19-21-49(22-20-48)55(62)72-35-9-31-67-40-44(4)13-14-45(5)41-68-32-10-36-73-56(63)50-23-25-51(26-24-50)57(64)74-37-27-58/h15-26,42-45,58H,6-14,27-41H2,1-5H3.
What are the key properties of 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate?
4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 1037.25 g/mol, XLogP of 9.16, 40 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[6-[3-[4-[3-[6-[3-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propoxycarbonyl]benzoyl]oxypropoxy]-2,5-dimethylhexoxy]propyl] 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 163903804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).