17-(2,4-dimethylphenyl)octadecanoic acid

C26H44O2 — CID 54206252

IUPAC17-(2,4-dimethylphenyl)octadecanoic acid
SMILESCc1ccc(C(C)CCCCCCCCCCCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C26H44O2/c1-22-19-20-25(24(3)21-22)23(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(27)28/h19-21,23H,4-18H2,1-3H3,(H,27,28)
InChIKeyPSRKWMNCLOPEPR-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.34
Rot. Bonds17

About 17-(2,4-dimethylphenyl)octadecanoic acid

17-(2,4-dimethylphenyl)octadecanoic acid (PubChem CID 54206252) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 17-(2,4-dimethylphenyl)octadecanoic acid.

Molecular Properties

Compound Name17-(2,4-dimethylphenyl)octadecanoic acid
PubChem CID54206252
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name17-(2,4-dimethylphenyl)octadecanoic acid
SMILESCc1ccc(C(C)CCCCCCCCCCCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C26H44O2/c1-22-19-20-25(24(3)21-22)23(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(27)28/h19-21,23H,4-18H2,1-3H3,(H,27,28)
InChIKeyPSRKWMNCLOPEPR-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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Frequently Asked Questions

What is the IUPAC name of 17-(2,4-dimethylphenyl)octadecanoic acid?
The IUPAC name of 17-(2,4-dimethylphenyl)octadecanoic acid (CID 54206252) is 17-(2,4-dimethylphenyl)octadecanoic acid.
What is the SMILES notation for 17-(2,4-dimethylphenyl)octadecanoic acid?
The canonical SMILES for 17-(2,4-dimethylphenyl)octadecanoic acid is Cc1ccc(C(C)CCCCCCCCCCCCCCCC(=O)O)c(C)c1.
What is the InChIKey of 17-(2,4-dimethylphenyl)octadecanoic acid?
The InChIKey is PSRKWMNCLOPEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-22-19-20-25(24(3)21-22)23(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(27)28/h19-21,23H,4-18H2,1-3H3,(H,27,28).
What are the key properties of 17-(2,4-dimethylphenyl)octadecanoic acid?
17-(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 17-(2,4-dimethylphenyl)octadecanoic acid is sourced from PubChem (CID 54206252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).