(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate

C69H134O6 — CID 164501169

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

About (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate

(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate (PubChem CID 164501169) has the molecular formula C69H134O6 and a molecular weight of 1059.82 g/mol. Its IUPAC name is (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate.

Molecular Properties

Compound Name(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
PubChem CID164501169
Molecular FormulaC69H134O6
Molecular Weight1059.82 g/mol
Exact Mass1059.02
IUPAC Name(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H134O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-15-12-9-6-3)75-69(72)63-60-57-54-52-50-48-46-43-27-25-23-21-19-17-14-11-8-5-2/h66H,4-65H2,1-3H3
InChIKeyZHRPVRDZQGEXGH-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 (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate?
The IUPAC name of (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate (CID 164501169) is (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate.
What is the SMILES notation for (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate?
The canonical SMILES for (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate?
The InChIKey is ZHRPVRDZQGEXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H134O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-15-12-9-6-3)75-69(72)63-60-57-54-52-50-48-46-43-27-25-23-21-19-17-14-11-8-5-2/h66H,4-65H2,1-3H3.
What are the key properties of (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate?
(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate 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 (2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate is sourced from PubChem (CID 164501169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).