2,2,3-tributyl-3-methyloctanoic acid

C21H42O2 — CID 141094903

IUPAC2,2,3-tributyl-3-methyloctanoic acid
SMILESCCCCCC(C)(CCCC)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C21H42O2/c1-6-10-14-16-20(5,15-11-7-2)21(19(22)23,17-12-8-3)18-13-9-4/h6-18H2,1-5H3,(H,22,23)
InChIKeyGFKDLUGXELYRQG-UHFFFAOYSA-N
MW326.56 g/mol
LogP7.21
Rot. Bonds15

About 2,2,3-tributyl-3-methyloctanoic acid

2,2,3-tributyl-3-methyloctanoic acid (PubChem CID 141094903) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is 2,2,3-tributyl-3-methyloctanoic acid.

Molecular Properties

Compound Name2,2,3-tributyl-3-methyloctanoic acid
PubChem CID141094903
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Name2,2,3-tributyl-3-methyloctanoic acid
SMILESCCCCCC(C)(CCCC)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C21H42O2/c1-6-10-14-16-20(5,15-11-7-2)21(19(22)23,17-12-8-3)18-13-9-4/h6-18H2,1-5H3,(H,22,23)
InChIKeyGFKDLUGXELYRQG-UHFFFAOYSA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
CID 175458256
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-hydroxy-2-pentylheptanoic acid
CID 18462857
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methyl-3,3-dioctyl-2-sulfobutanedioic acid
CID 141499574
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tributyl-3-methyloctanoic acid?
The IUPAC name of 2,2,3-tributyl-3-methyloctanoic acid (CID 141094903) is 2,2,3-tributyl-3-methyloctanoic acid.
What is the SMILES notation for 2,2,3-tributyl-3-methyloctanoic acid?
The canonical SMILES for 2,2,3-tributyl-3-methyloctanoic acid is CCCCCC(C)(CCCC)C(CCCC)(CCCC)C(=O)O.
What is the InChIKey of 2,2,3-tributyl-3-methyloctanoic acid?
The InChIKey is GFKDLUGXELYRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-6-10-14-16-20(5,15-11-7-2)21(19(22)23,17-12-8-3)18-13-9-4/h6-18H2,1-5H3,(H,22,23).
What are the key properties of 2,2,3-tributyl-3-methyloctanoic acid?
2,2,3-tributyl-3-methyloctanoic acid has a molecular weight of 326.56 g/mol, XLogP of 7.21, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tributyl-3-methyloctanoic acid is sourced from PubChem (CID 141094903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).