12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid

C68H124O14 — CID 91270099

IUPAC12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid
SMILESCCCCC(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C68H124O14/c1-2-3-52-66(53-40-28-16-4-10-22-34-46-59(69)70,54-41-29-17-5-11-23-35-47-60(71)72)68(57-44-32-20-8-14-26-38-50-63(77)78,58-45-33-21-9-15-27-39-51-64(79)80)67(65(81)82,55-42-30-18-6-12-24-36-48-61(73)74)56-43-31-19-7-13-25-37-49-62(75)76/h2-58H2,1H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyVVQIBEVLLJOXGY-UHFFFAOYSA-N
MW1165.73 g/mol
LogP19.79
Rot. Bonds66

About 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid

12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid (PubChem CID 91270099) has the molecular formula C68H124O14 and a molecular weight of 1165.73 g/mol. Its IUPAC name is 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid.

Molecular Properties

Compound Name12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid
PubChem CID91270099
Molecular FormulaC68H124O14
Molecular Weight1165.73 g/mol
Exact Mass1164.90
IUPAC Name12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid
SMILESCCCCC(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C68H124O14/c1-2-3-52-66(53-40-28-16-4-10-22-34-46-59(69)70,54-41-29-17-5-11-23-35-47-60(71)72)68(57-44-32-20-8-14-26-38-50-63(77)78,58-45-33-21-9-15-27-39-51-64(79)80)67(65(81)82,55-42-30-18-6-12-24-36-48-61(73)74)56-43-31-19-7-13-25-37-49-62(75)76/h2-58H2,1H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyVVQIBEVLLJOXGY-UHFFFAOYSA-N
XLogP19.79
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds66
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.73
LogP ≤ 519.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
heptanoic acid;hexanoic acid;hydroiodide
CID 146317474
tris(dodecanoic acid);lanthanum
CID 172783441
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
4,4-dibutyldecanedioic acid
CID 57224939
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
CID 174926334
calcium;hydride;tritriacontanoic acid
CID 173321714

Frequently Asked Questions

What is the IUPAC name of 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid?
The IUPAC name of 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid (CID 91270099) is 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid.
What is the SMILES notation for 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid?
The canonical SMILES for 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid is CCCCC(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(CCCCCCCCCC(=O)O)(CCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid?
The InChIKey is VVQIBEVLLJOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H124O14/c1-2-3-52-66(53-40-28-16-4-10-22-34-46-59(69)70,54-41-29-17-5-11-23-35-47-60(71)72)68(57-44-32-20-8-14-26-38-50-63(77)78,58-45-33-21-9-15-27-39-51-64(79)80)67(65(81)82,55-42-30-18-6-12-24-36-48-61(73)74)56-43-31-19-7-13-25-37-49-62(75)76/h2-58H2,1H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82).
What are the key properties of 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid?
12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid has a molecular weight of 1165.73 g/mol, XLogP of 19.79, 66 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid is sourced from PubChem (CID 91270099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).