2,4-dioxo-6-phenylhex-5-enoic acid

C12H10O4 — CID 54380615

IUPAC2,4-dioxo-6-phenylhex-5-enoic acid
SMILESO=C(C=Cc1ccccc1)CC(=O)C(=O)O
InChIInChI=1S/C12H10O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
InChIKeyUZQCYIQOXAAUAY-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.31
Rot. Bonds5

About 2,4-dioxo-6-phenylhex-5-enoic acid

2,4-dioxo-6-phenylhex-5-enoic acid (PubChem CID 54380615) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,4-dioxo-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name2,4-dioxo-6-phenylhex-5-enoic acid
PubChem CID54380615
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2,4-dioxo-6-phenylhex-5-enoic acid
SMILESO=C(C=Cc1ccccc1)CC(=O)C(=O)O
InChIInChI=1S/C12H10O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
InChIKeyUZQCYIQOXAAUAY-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
2-methylidene-4-oxo-6-phenylhex-5-enamide
CID 141273751
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
CID 145222836
(E,2Z)-N-hydroxy-2-hydroxyimino-4-oxo-6-phenylhex-5-enamide
CID 6412150
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-6-phenylhex-5-enoic acid?
The IUPAC name of 2,4-dioxo-6-phenylhex-5-enoic acid (CID 54380615) is 2,4-dioxo-6-phenylhex-5-enoic acid.
What is the SMILES notation for 2,4-dioxo-6-phenylhex-5-enoic acid?
The canonical SMILES for 2,4-dioxo-6-phenylhex-5-enoic acid is O=C(C=Cc1ccccc1)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxo-6-phenylhex-5-enoic acid?
The InChIKey is UZQCYIQOXAAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16).
What are the key properties of 2,4-dioxo-6-phenylhex-5-enoic acid?
2,4-dioxo-6-phenylhex-5-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-6-phenylhex-5-enoic acid is sourced from PubChem (CID 54380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).