2,3-di(nonadecanoyloxy)propyl hexacosanoate

C67H130O6 — CID 165273505

IUPAC2,3-di(nonadecanoyloxy)propyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H130O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h64H,4-63H2,1-3H3
InChIKeyPFFOQGZLCJJVIP-UHFFFAOYSA-N
MW1031.77 g/mol
LogP22.67
Rot. Bonds63

About 2,3-di(nonadecanoyloxy)propyl hexacosanoate

2,3-di(nonadecanoyloxy)propyl hexacosanoate (PubChem CID 165273505) has the molecular formula C67H130O6 and a molecular weight of 1031.77 g/mol. Its IUPAC name is 2,3-di(nonadecanoyloxy)propyl hexacosanoate.

Molecular Properties

Compound Name2,3-di(nonadecanoyloxy)propyl hexacosanoate
PubChem CID165273505
Molecular FormulaC67H130O6
Molecular Weight1031.77 g/mol
Exact Mass1030.99
IUPAC Name2,3-di(nonadecanoyloxy)propyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H130O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h64H,4-63H2,1-3H3
InChIKeyPFFOQGZLCJJVIP-UHFFFAOYSA-N
XLogP22.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.77
LogP ≤ 522.67
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'}

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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
[(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
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021

Frequently Asked Questions

What is the IUPAC name of 2,3-di(nonadecanoyloxy)propyl hexacosanoate?
The IUPAC name of 2,3-di(nonadecanoyloxy)propyl hexacosanoate (CID 165273505) is 2,3-di(nonadecanoyloxy)propyl hexacosanoate.
What is the SMILES notation for 2,3-di(nonadecanoyloxy)propyl hexacosanoate?
The canonical SMILES for 2,3-di(nonadecanoyloxy)propyl hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(nonadecanoyloxy)propyl hexacosanoate?
The InChIKey is PFFOQGZLCJJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H130O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h64H,4-63H2,1-3H3.
What are the key properties of 2,3-di(nonadecanoyloxy)propyl hexacosanoate?
2,3-di(nonadecanoyloxy)propyl hexacosanoate has a molecular weight of 1031.77 g/mol, XLogP of 22.67, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonadecanoyloxy)propyl hexacosanoate is sourced from PubChem (CID 165273505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).