(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate

C69H134O6 — CID 165291031

IUPAC(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-28-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3
InChIKeyRWCTZQCTEOWPAF-UHFFFAOYSA-N
MW1059.82 g/mol
LogP23.45
Rot. Bonds65

About (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate

(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate (PubChem CID 165291031) has the molecular formula C69H134O6 and a molecular weight of 1059.82 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
PubChem CID165291031
Molecular FormulaC69H134O6
Molecular Weight1059.82 g/mol
Exact Mass1059.02
IUPAC Name(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-28-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3
InChIKeyRWCTZQCTEOWPAF-UHFFFAOYSA-N
XLogP23.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds65
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.82
LogP ≤ 523.45
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
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 (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate?
The IUPAC name of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate (CID 165291031) is (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate?
The canonical SMILES for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate?
The InChIKey is RWCTZQCTEOWPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-28-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3.
What are the key properties of (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate?
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate has a molecular weight of 1059.82 g/mol, XLogP of 23.45, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate is sourced from PubChem (CID 165291031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).