(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate

C73H142O6 — CID 165185426

IUPAC(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3
InChIKeyATFHEUUETFKSOE-UHFFFAOYSA-N
MW1115.93 g/mol
LogP25.01
Rot. Bonds69

About (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate

(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate (PubChem CID 165185426) has the molecular formula C73H142O6 and a molecular weight of 1115.93 g/mol. Its IUPAC name is (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate.

Molecular Properties

Compound Name(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
PubChem CID165185426
Molecular FormulaC73H142O6
Molecular Weight1115.93 g/mol
Exact Mass1115.08
IUPAC Name(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3
InChIKeyATFHEUUETFKSOE-UHFFFAOYSA-N
XLogP25.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds69
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.93
LogP ≤ 525.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate 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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate?
The IUPAC name of (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate (CID 165185426) is (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate.
What is the SMILES notation for (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate?
The canonical SMILES for (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate?
The InChIKey is ATFHEUUETFKSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3.
What are the key properties of (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate?
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate has a molecular weight of 1115.93 g/mol, XLogP of 25.01, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate is sourced from PubChem (CID 165185426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).