2,3-dioxo-5-phenylpentanoic acid

C11H10O4 — CID 54131380

IUPAC2,3-dioxo-5-phenylpentanoic acid
SMILESO=C(O)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C11H10O4/c12-9(10(13)11(14)15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyNUPQNLYUIHKQBC-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.84
Rot. Bonds5

About 2,3-dioxo-5-phenylpentanoic acid

2,3-dioxo-5-phenylpentanoic acid (PubChem CID 54131380) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,3-dioxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name2,3-dioxo-5-phenylpentanoic acid
PubChem CID54131380
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2,3-dioxo-5-phenylpentanoic acid
SMILESO=C(O)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C11H10O4/c12-9(10(13)11(14)15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyNUPQNLYUIHKQBC-UHFFFAOYSA-N
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
carbonic acid;3-phenylpropanamide
CID 174965682
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
2-diazo-3-oxo-5-phenylpentanoic acid
CID 57109065
lanthanum;3-phenylpropanoic acid
CID 174887955
carbanide;3-phenylpropanamide;yttrium
CID 160557542
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
4-fluoro-1,5-diphenylhex-4-en-3-one
CID 57365966
4-bromo-5-methyl-1-phenylhex-4-en-3-one
CID 59864967
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
benzoyl iodide;3-phenylpropanoic acid
CID 143765725

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-5-phenylpentanoic acid?
The IUPAC name of 2,3-dioxo-5-phenylpentanoic acid (CID 54131380) is 2,3-dioxo-5-phenylpentanoic acid.
What is the SMILES notation for 2,3-dioxo-5-phenylpentanoic acid?
The canonical SMILES for 2,3-dioxo-5-phenylpentanoic acid is O=C(O)C(=O)C(=O)CCc1ccccc1.
What is the InChIKey of 2,3-dioxo-5-phenylpentanoic acid?
The InChIKey is NUPQNLYUIHKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-9(10(13)11(14)15)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15).
What are the key properties of 2,3-dioxo-5-phenylpentanoic acid?
2,3-dioxo-5-phenylpentanoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-5-phenylpentanoic acid is sourced from PubChem (CID 54131380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).