didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate

C58H94O8 — CID 88697205

IUPACdidecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCCCCCCCCCC)c2C(C)C(=O)OCCCCCCCCCC)cc1C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H94O8/c1-6-10-14-18-22-26-30-34-43-63-55(59)48(5)54-50(39-38-40-52(54)57(61)65-45-36-32-28-24-20-16-12-8-3)49-41-42-51(56(60)64-44-35-31-27-23-19-15-11-7-2)53(47-49)58(62)66-46-37-33-29-25-21-17-13-9-4/h38-42,47-48H,6-37,43-46H2,1-5H3
InChIKeyOUHQUXRZDALAQR-UHFFFAOYSA-N
MW919.38 g/mol
LogP17.03
Rot. Bonds42

About didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate

didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate (PubChem CID 88697205) has the molecular formula C58H94O8 and a molecular weight of 919.38 g/mol. Its IUPAC name is didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedidecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate
PubChem CID88697205
Molecular FormulaC58H94O8
Molecular Weight919.38 g/mol
Exact Mass918.69
IUPAC Namedidecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCCCCCCCCCC)c2C(C)C(=O)OCCCCCCCCCC)cc1C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H94O8/c1-6-10-14-18-22-26-30-34-43-63-55(59)48(5)54-50(39-38-40-52(54)57(61)65-45-36-32-28-24-20-16-12-8-3)49-41-42-51(56(60)64-44-35-31-27-23-19-15-11-7-2)53(47-49)58(62)66-46-37-33-29-25-21-17-13-9-4/h38-42,47-48H,6-37,43-46H2,1-5H3
InChIKeyOUHQUXRZDALAQR-UHFFFAOYSA-N
XLogP17.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.38
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-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

2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453
diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318438
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate (CID 88697205) is didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCCCCCCCCCC)c2C(C)C(=O)OCCCCCCCCCC)cc1C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate?
The InChIKey is OUHQUXRZDALAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94O8/c1-6-10-14-18-22-26-30-34-43-63-55(59)48(5)54-50(39-38-40-52(54)57(61)65-45-36-32-28-24-20-16-12-8-3)49-41-42-51(56(60)64-44-35-31-27-23-19-15-11-7-2)53(47-49)58(62)66-46-37-33-29-25-21-17-13-9-4/h38-42,47-48H,6-37,43-46H2,1-5H3.
What are the key properties of didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate?
didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate has a molecular weight of 919.38 g/mol, XLogP of 17.03, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 88697205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).