3-docosan-11-ylphthalic acid

C30H50O4 — CID 67127150

IUPAC3-docosan-11-ylphthalic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-22-25(21-18-16-14-12-10-8-6-4-2)26-23-20-24-27(29(31)32)28(26)30(33)34/h20,23-25H,3-19,21-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPJNIZPJZBGSPDT-UHFFFAOYSA-N
MW474.73 g/mol
LogP9.62
Rot. Bonds22

About 3-docosan-11-ylphthalic acid

3-docosan-11-ylphthalic acid (PubChem CID 67127150) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 3-docosan-11-ylphthalic acid.

Molecular Properties

Compound Name3-docosan-11-ylphthalic acid
PubChem CID67127150
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name3-docosan-11-ylphthalic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-22-25(21-18-16-14-12-10-8-6-4-2)26-23-20-24-27(29(31)32)28(26)30(33)34/h20,23-25H,3-19,21-22H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPJNIZPJZBGSPDT-UHFFFAOYSA-N
XLogP9.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.62
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

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3-dodecylphthalic acid
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3-tetradecylphthalic acid
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decane;phthalic acid
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(2-nonan-4-ylphenyl)-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 3-docosan-11-ylphthalic acid?
The IUPAC name of 3-docosan-11-ylphthalic acid (CID 67127150) is 3-docosan-11-ylphthalic acid.
What is the SMILES notation for 3-docosan-11-ylphthalic acid?
The canonical SMILES for 3-docosan-11-ylphthalic acid is CCCCCCCCCCCC(CCCCCCCCCC)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-docosan-11-ylphthalic acid?
The InChIKey is PJNIZPJZBGSPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-22-25(21-18-16-14-12-10-8-6-4-2)26-23-20-24-27(29(31)32)28(26)30(33)34/h20,23-25H,3-19,21-22H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-docosan-11-ylphthalic acid?
3-docosan-11-ylphthalic acid has a molecular weight of 474.73 g/mol, XLogP of 9.62, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosan-11-ylphthalic acid is sourced from PubChem (CID 67127150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).