2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid

C13H15FO4 — CID 71765933

IUPAC2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
SMILESCC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1
InChIKeyOVXHUCPQLLAVCY-UMSOTBISSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds6

About 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid

2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid (PubChem CID 71765933) has the molecular formula C13H15FO4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
PubChem CID71765933
Molecular FormulaC13H15FO4
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
SMILESCC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1
InChIKeyOVXHUCPQLLAVCY-UMSOTBISSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid (CID 71765933) is 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid is CC(CCc1ccc(C[18F])cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
The InChIKey is OVXHUCPQLLAVCY-UMSOTBISSA-N. The full InChI is InChI=1S/C13H15FO4/c1-13(11(15)16,12(17)18)7-6-9-2-4-10(8-14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)/i14-1.
What are the key properties of 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid?
2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid has a molecular weight of 253.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid is sourced from PubChem (CID 71765933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).