16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid

C60H114O8 — CID 123152686

IUPAC16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
SMILESCCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C60H114O8/c1-2-3-4-5-27-34-41-48-55(49-42-35-28-21-15-10-7-6-8-11-16-22-29-36-43-50-56(61)62)60(59(67)68,54-47-40-33-26-20-14-18-24-31-38-45-52-58(65)66)53-46-39-32-25-19-13-9-12-17-23-30-37-44-51-57(63)64/h55H,2-54H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyPVQGEEBQCKFEKI-UHFFFAOYSA-N
MW963.56 g/mol
LogP19.62
Rot. Bonds58

About 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid

16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid (PubChem CID 123152686) has the molecular formula C60H114O8 and a molecular weight of 963.56 g/mol. Its IUPAC name is 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid.

Molecular Properties

Compound Name16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
PubChem CID123152686
Molecular FormulaC60H114O8
Molecular Weight963.56 g/mol
Exact Mass962.85
IUPAC Name16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
SMILESCCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C60H114O8/c1-2-3-4-5-27-34-41-48-55(49-42-35-28-21-15-10-7-6-8-11-16-22-29-36-43-50-56(61)62)60(59(67)68,54-47-40-33-26-20-14-18-24-31-38-45-52-58(65)66)53-46-39-32-25-19-13-9-12-17-23-30-37-44-51-57(63)64/h55H,2-54H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyPVQGEEBQCKFEKI-UHFFFAOYSA-N
XLogP19.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.56
LogP ≤ 519.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 19037211

Frequently Asked Questions

What is the IUPAC name of 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid?
The IUPAC name of 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid (CID 123152686) is 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid.
What is the SMILES notation for 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid?
The canonical SMILES for 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid is CCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid?
The InChIKey is PVQGEEBQCKFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H114O8/c1-2-3-4-5-27-34-41-48-55(49-42-35-28-21-15-10-7-6-8-11-16-22-29-36-43-50-56(61)62)60(59(67)68,54-47-40-33-26-20-14-18-24-31-38-45-52-58(65)66)53-46-39-32-25-19-13-9-12-17-23-30-37-44-51-57(63)64/h55H,2-54H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid?
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid has a molecular weight of 963.56 g/mol, XLogP of 19.62, 58 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid is sourced from PubChem (CID 123152686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).