16-(2,4-dimethylphenyl)octadecanoic acid

C26H44O2 — CID 54024373

IUPAC16-(2,4-dimethylphenyl)octadecanoic acid
SMILESCCC(CCCCCCCCCCCCCCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H44O2/c1-4-24(25-20-19-22(2)21-23(25)3)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(27)28/h19-21,24H,4-18H2,1-3H3,(H,27,28)
InChIKeyLBDIZRQCSAAHBI-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.34
Rot. Bonds17

About 16-(2,4-dimethylphenyl)octadecanoic acid

16-(2,4-dimethylphenyl)octadecanoic acid (PubChem CID 54024373) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 16-(2,4-dimethylphenyl)octadecanoic acid.

Molecular Properties

Compound Name16-(2,4-dimethylphenyl)octadecanoic acid
PubChem CID54024373
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name16-(2,4-dimethylphenyl)octadecanoic acid
SMILESCCC(CCCCCCCCCCCCCCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H44O2/c1-4-24(25-20-19-22(2)21-23(25)3)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(27)28/h19-21,24H,4-18H2,1-3H3,(H,27,28)
InChIKeyLBDIZRQCSAAHBI-UHFFFAOYSA-N
XLogP8.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.34
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

5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
dodecanedioic acid;1,4-xylene
CID 66586315
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
hexanoic acid;1,4-xylene
CID 23205671
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
11-phenyloctadecanoic acid
CID 101320092
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
6-phenyloctadecanoic acid
CID 56981512

Frequently Asked Questions

What is the IUPAC name of 16-(2,4-dimethylphenyl)octadecanoic acid?
The IUPAC name of 16-(2,4-dimethylphenyl)octadecanoic acid (CID 54024373) is 16-(2,4-dimethylphenyl)octadecanoic acid.
What is the SMILES notation for 16-(2,4-dimethylphenyl)octadecanoic acid?
The canonical SMILES for 16-(2,4-dimethylphenyl)octadecanoic acid is CCC(CCCCCCCCCCCCCCC(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 16-(2,4-dimethylphenyl)octadecanoic acid?
The InChIKey is LBDIZRQCSAAHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-4-24(25-20-19-22(2)21-23(25)3)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(27)28/h19-21,24H,4-18H2,1-3H3,(H,27,28).
What are the key properties of 16-(2,4-dimethylphenyl)octadecanoic acid?
16-(2,4-dimethylphenyl)octadecanoic acid has a molecular weight of 388.64 g/mol, XLogP of 8.34, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,4-dimethylphenyl)octadecanoic acid is sourced from PubChem (CID 54024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).