(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate

C69H136O5 — CID 131758543

IUPAC(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H136O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyRHMNTSGGJSQXBY-UHFFFAOYSA-N
MW1045.84 g/mol
LogP23.92
Rot. Bonds66

About (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate

(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate (PubChem CID 131758543) has the molecular formula C69H136O5 and a molecular weight of 1045.84 g/mol. Its IUPAC name is (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate.

Molecular Properties

Compound Name(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
PubChem CID131758543
Molecular FormulaC69H136O5
Molecular Weight1045.84 g/mol
Exact Mass1045.04
IUPAC Name(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H136O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyRHMNTSGGJSQXBY-UHFFFAOYSA-N
XLogP23.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds66
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.84
LogP ≤ 523.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate 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

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
2,3-didecoxypropyl decanoate
CID 87344729
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107

Frequently Asked Questions

What is the IUPAC name of (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate?
The IUPAC name of (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate (CID 131758543) is (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate.
What is the SMILES notation for (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate?
The canonical SMILES for (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate?
The InChIKey is RHMNTSGGJSQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H136O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3.
What are the key properties of (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate?
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate has a molecular weight of 1045.84 g/mol, XLogP of 23.92, 66 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate is sourced from PubChem (CID 131758543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).