(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate

C77H150O6 — CID 165302598

IUPAC(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H150O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-42-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-41-36-34-32-29-26-23-20-17-14-11-8-5-2/h74H,4-73H2,1-3H3
InChIKeyUJSCVOYCXCKXJY-UHFFFAOYSA-N
MW1172.04 g/mol
LogP26.57
Rot. Bonds73

About (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate

(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate (PubChem CID 165302598) has the molecular formula C77H150O6 and a molecular weight of 1172.04 g/mol. Its IUPAC name is (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate.

Molecular Properties

Compound Name(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate
PubChem CID165302598
Molecular FormulaC77H150O6
Molecular Weight1172.04 g/mol
Exact Mass1171.14
IUPAC Name(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H150O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-42-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-41-36-34-32-29-26-23-20-17-14-11-8-5-2/h74H,4-73H2,1-3H3
InChIKeyUJSCVOYCXCKXJY-UHFFFAOYSA-N
XLogP26.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds73
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.04
LogP ≤ 526.57
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-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate?
The IUPAC name of (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate (CID 165302598) is (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate.
What is the SMILES notation for (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate?
The canonical SMILES for (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate?
The InChIKey is UJSCVOYCXCKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H150O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-42-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-41-36-34-32-29-26-23-20-17-14-11-8-5-2/h74H,4-73H2,1-3H3.
What are the key properties of (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate?
(3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate has a molecular weight of 1172.04 g/mol, XLogP of 26.57, 73 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-icosanoyloxy-2-pentacosanoyloxypropyl) nonacosanoate is sourced from PubChem (CID 165302598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).