2-phenyloctadecanedioic acid

C24H38O4 — CID 23016344

IUPAC2-phenyloctadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H38O4/c25-23(26)20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24(27)28)21-17-13-12-14-18-21/h12-14,17-18,22H,1-11,15-16,19-20H2,(H,25,26)(H,27,28)
InChIKeyUYRRQKVEQJSARK-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.79
Rot. Bonds18

About 2-phenyloctadecanedioic acid

2-phenyloctadecanedioic acid (PubChem CID 23016344) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-phenyloctadecanedioic acid.

Molecular Properties

Compound Name2-phenyloctadecanedioic acid
PubChem CID23016344
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-phenyloctadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H38O4/c25-23(26)20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24(27)28)21-17-13-12-14-18-21/h12-14,17-18,22H,1-11,15-16,19-20H2,(H,25,26)(H,27,28)
InChIKeyUYRRQKVEQJSARK-UHFFFAOYSA-N
XLogP6.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-phenyloctanoic acid
CID 83162771
6-iodo-2-phenylhexanoic acid
CID 134916404
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-(4-nonylphenyl)octanedioic acid
CID 139433835
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
6-fluoro-6-phenylhexanoic acid
CID 70054294
(2S)-2,5-diphenylpentanoic acid
CID 7054365
6-phenyloctadecanoic acid
CID 56981512
6-hydrazinyl-6-oxo-5-phenylhexanoic acid
CID 67909568
11-phenyloctadecanoic acid
CID 101320092
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
6-iodo-2-phenylheptanoic acid
CID 134916337

Frequently Asked Questions

What is the IUPAC name of 2-phenyloctadecanedioic acid?
The IUPAC name of 2-phenyloctadecanedioic acid (CID 23016344) is 2-phenyloctadecanedioic acid.
What is the SMILES notation for 2-phenyloctadecanedioic acid?
The canonical SMILES for 2-phenyloctadecanedioic acid is O=C(O)CCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyloctadecanedioic acid?
The InChIKey is UYRRQKVEQJSARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c25-23(26)20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24(27)28)21-17-13-12-14-18-21/h12-14,17-18,22H,1-11,15-16,19-20H2,(H,25,26)(H,27,28).
What are the key properties of 2-phenyloctadecanedioic acid?
2-phenyloctadecanedioic acid has a molecular weight of 390.56 g/mol, XLogP of 6.79, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyloctadecanedioic acid is sourced from PubChem (CID 23016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).