30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid

C88H166O10 — CID 57255459

IUPAC30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C88H166O10/c89-83(90)77-71-65-59-53-47-41-35-29-23-17-11-5-1-3-7-13-19-25-31-37-43-49-55-61-67-73-79-85(93)97-87(95)81-75-69-63-57-51-45-39-33-27-21-15-9-10-16-22-28-34-40-46-52-58-64-70-76-82-88(96)98-86(94)80-74-68-62-56-50-44-38-32-26-20-14-8-4-2-6-12-18-24-30-36-42-48-54-60-66-72-78-84(91)92/h1-82H2,(H,89,90)(H,91,92)
InChIKeyCPTKATWDAXJNGH-UHFFFAOYSA-N
MW1384.29 g/mol
LogP29.28
Rot. Bonds85

About 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid

30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid (PubChem CID 57255459) has the molecular formula C88H166O10 and a molecular weight of 1384.29 g/mol. Its IUPAC name is 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid.

Molecular Properties

Compound Name30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
PubChem CID57255459
Molecular FormulaC88H166O10
Molecular Weight1384.29 g/mol
Exact Mass1383.25
IUPAC Name30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C88H166O10/c89-83(90)77-71-65-59-53-47-41-35-29-23-17-11-5-1-3-7-13-19-25-31-37-43-49-55-61-67-73-79-85(93)97-87(95)81-75-69-63-57-51-45-39-33-27-21-15-9-10-16-22-28-34-40-46-52-58-64-70-76-82-88(96)98-86(94)80-74-68-62-56-50-44-38-32-26-20-14-8-4-2-6-12-18-24-30-36-42-48-54-60-66-72-78-84(91)92/h1-82H2,(H,89,90)(H,91,92)
InChIKeyCPTKATWDAXJNGH-UHFFFAOYSA-N
XLogP29.28
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds85
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.29
LogP ≤ 529.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid with MolForge

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Related Compounds

8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-(2-aminoacetyl)oxy-9-oxononanoic acid
CID 174767814
9-decanoyloxy-9-oxononanoic acid
CID 170637743
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857

Frequently Asked Questions

What is the IUPAC name of 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid?
The IUPAC name of 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid (CID 57255459) is 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid.
What is the SMILES notation for 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid?
The canonical SMILES for 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid?
The InChIKey is CPTKATWDAXJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H166O10/c89-83(90)77-71-65-59-53-47-41-35-29-23-17-11-5-1-3-7-13-19-25-31-37-43-49-55-61-67-73-79-85(93)97-87(95)81-75-69-63-57-51-45-39-33-27-21-15-9-10-16-22-28-34-40-46-52-58-64-70-76-82-88(96)98-86(94)80-74-68-62-56-50-44-38-32-26-20-14-8-4-2-6-12-18-24-30-36-42-48-54-60-66-72-78-84(91)92/h1-82H2,(H,89,90)(H,91,92).
What are the key properties of 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid?
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid has a molecular weight of 1384.29 g/mol, XLogP of 29.28, 85 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid is sourced from PubChem (CID 57255459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).