4-(5-(18F)fluoropentyl)phthalic acid

C13H15FO4 — CID 71765931

IUPAC4-(5-(18F)fluoropentyl)phthalic acid
SMILESO=C(O)c1ccc(CCCCC[18F])cc1C(=O)O
InChIInChI=1S/C13H15FO4/c14-7-3-1-2-4-9-5-6-10(12(15)16)11(8-9)13(17)18/h5-6,8H,1-4,7H2,(H,15,16)(H,17,18)/i14-1
InChIKeyPPBYRJCQSHHTKI-UMSOTBISSA-N
MW253.26 g/mol
LogP2.77
Rot. Bonds7

About 4-(5-(18F)fluoropentyl)phthalic acid

4-(5-(18F)fluoropentyl)phthalic acid (PubChem CID 71765931) has the molecular formula C13H15FO4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(5-(18F)fluoropentyl)phthalic acid.

Molecular Properties

Compound Name4-(5-(18F)fluoropentyl)phthalic acid
PubChem CID71765931
Molecular FormulaC13H15FO4
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name4-(5-(18F)fluoropentyl)phthalic acid
SMILESO=C(O)c1ccc(CCCCC[18F])cc1C(=O)O
InChIInChI=1S/C13H15FO4/c14-7-3-1-2-4-9-5-6-10(12(15)16)11(8-9)13(17)18/h5-6,8H,1-4,7H2,(H,15,16)(H,17,18)/i14-1
InChIKeyPPBYRJCQSHHTKI-UMSOTBISSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-(18F)fluoropentyl)phthalic acid?
The IUPAC name of 4-(5-(18F)fluoropentyl)phthalic acid (CID 71765931) is 4-(5-(18F)fluoropentyl)phthalic acid.
What is the SMILES notation for 4-(5-(18F)fluoropentyl)phthalic acid?
The canonical SMILES for 4-(5-(18F)fluoropentyl)phthalic acid is O=C(O)c1ccc(CCCCC[18F])cc1C(=O)O.
What is the InChIKey of 4-(5-(18F)fluoropentyl)phthalic acid?
The InChIKey is PPBYRJCQSHHTKI-UMSOTBISSA-N. The full InChI is InChI=1S/C13H15FO4/c14-7-3-1-2-4-9-5-6-10(12(15)16)11(8-9)13(17)18/h5-6,8H,1-4,7H2,(H,15,16)(H,17,18)/i14-1.
What are the key properties of 4-(5-(18F)fluoropentyl)phthalic acid?
4-(5-(18F)fluoropentyl)phthalic acid has a molecular weight of 253.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-(18F)fluoropentyl)phthalic acid is sourced from PubChem (CID 71765931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).