5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid

C11H11FO3 — CID 152621685

IUPAC5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid
SMILES[2H]c1c([2H])c(C(=O)CCCC(=O)O)c([2H])c([2H])c1F
InChIInChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)/i4D,5D,6D,7D
InChIKeyZBQROUOOMAMCQW-UGWFXTGHSA-N
MW214.23 g/mol
LogP2.26
Rot. Bonds5

About 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid

5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid (PubChem CID 152621685) has the molecular formula C11H11FO3 and a molecular weight of 214.23 g/mol. Its IUPAC name is 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid
PubChem CID152621685
Molecular FormulaC11H11FO3
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid
SMILES[2H]c1c([2H])c(C(=O)CCCC(=O)O)c([2H])c([2H])c1F
InChIInChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)/i4D,5D,6D,7D
InChIKeyZBQROUOOMAMCQW-UGWFXTGHSA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
CID 2757592
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
8-(2-fluorophenyl)-8-oxooctanoic acid
CID 24726960
fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
CID 158005228
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
erbium;pentanedioic acid
CID 87931794
CID 87067075
CID 87067075
pentanedioic acid;stibane
CID 173344083

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid?
The IUPAC name of 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid (CID 152621685) is 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid is [2H]c1c([2H])c(C(=O)CCCC(=O)O)c([2H])c([2H])c1F.
What is the InChIKey of 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid?
The InChIKey is ZBQROUOOMAMCQW-UGWFXTGHSA-N. The full InChI is InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)/i4D,5D,6D,7D.
What are the key properties of 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid?
5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid has a molecular weight of 214.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid is sourced from PubChem (CID 152621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).