(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate

C54H104O6 — CID 138270899

IUPAC(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChIKeyUGRNAYWKAJBCQI-UHFFFAOYSA-N
MW849.42 g/mol
LogP17.60
Rot. Bonds50

About (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate

(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate (PubChem CID 138270899) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate.

Molecular Properties

Compound Name(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate
PubChem CID138270899
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChIKeyUGRNAYWKAJBCQI-UHFFFAOYSA-N
XLogP17.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 517.60
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-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate?
The IUPAC name of (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate (CID 138270899) is (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate.
What is the SMILES notation for (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate?
The canonical SMILES for (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate?
The InChIKey is UGRNAYWKAJBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3.
What are the key properties of (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate?
(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate has a molecular weight of 849.42 g/mol, XLogP of 17.60, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate is sourced from PubChem (CID 138270899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).