1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate

C65H116N4O20 — CID 126495744

IUPAC1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
SMILESCCCCNOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC
InChIInChI=1S/C65H116N4O20/c1-5-9-46-66-86-62(76)42-31-22-14-19-28-38-58(72)81-51-54(84-60(74)40-29-20-15-23-32-43-63(77)87-67-47-10-6-2)50-80-56(70)36-26-17-13-18-27-37-57(71)82-52-55(53-83-59(73)39-34-25-35-45-65(79)89-69-49-12-8-4)85-61(75)41-30-21-16-24-33-44-64(78)88-68-48-11-7-3/h54-55,66-69H,5-53H2,1-4H3
InChIKeyLNEOFZATQBQORW-UHFFFAOYSA-N
MW1273.65 g/mol
LogP11.25
Rot. Bonds64

About 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate

1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate (PubChem CID 126495744) has the molecular formula C65H116N4O20 and a molecular weight of 1273.65 g/mol. Its IUPAC name is 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate.

Molecular Properties

Compound Name1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
PubChem CID126495744
Molecular FormulaC65H116N4O20
Molecular Weight1273.65 g/mol
Exact Mass1272.82
IUPAC Name1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
SMILESCCCCNOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC
InChIInChI=1S/C65H116N4O20/c1-5-9-46-66-86-62(76)42-31-22-14-19-28-38-58(72)81-51-54(84-60(74)40-29-20-15-23-32-43-63(77)87-67-47-10-6-2)50-80-56(70)36-26-17-13-18-27-37-57(71)82-52-55(53-83-59(73)39-34-25-35-45-65(79)89-69-49-12-8-4)85-61(75)41-30-21-16-24-33-44-64(78)88-68-48-11-7-3/h54-55,66-69H,5-53H2,1-4H3
InChIKeyLNEOFZATQBQORW-UHFFFAOYSA-N
XLogP11.25
TPSA311.12 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.65
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate with MolForge

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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 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate?
The IUPAC name of 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate (CID 126495744) is 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate.
What is the SMILES notation for 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate?
The canonical SMILES for 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate is CCCCNOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC)OC(=O)CCCCCCCC(=O)ONCCCC.
What is the InChIKey of 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate?
The InChIKey is LNEOFZATQBQORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H116N4O20/c1-5-9-46-66-86-62(76)42-31-22-14-19-28-38-58(72)81-51-54(84-60(74)40-29-20-15-23-32-43-63(77)87-67-47-10-6-2)50-80-56(70)36-26-17-13-18-27-37-57(71)82-52-55(53-83-59(73)39-34-25-35-45-65(79)89-69-49-12-8-4)85-61(75)41-30-21-16-24-33-44-64(78)88-68-48-11-7-3/h54-55,66-69H,5-53H2,1-4H3.
What are the key properties of 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate?
1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate has a molecular weight of 1273.65 g/mol, XLogP of 11.25, 64 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate is sourced from PubChem (CID 126495744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).