(E)-2,4-dioxo-6-phenylhex-5-enal

C12H10O3 — CID 144721272

IUPAC(E)-2,4-dioxo-6-phenylhex-5-enal
SMILESO=CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O3/c13-9-12(15)8-11(14)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2/b7-6+
InChIKeyAHHMYLRDSDPZCX-VOTSOKGWSA-N
MW202.21 g/mol
LogP1.43
Rot. Bonds5

About (E)-2,4-dioxo-6-phenylhex-5-enal

(E)-2,4-dioxo-6-phenylhex-5-enal (PubChem CID 144721272) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-2,4-dioxo-6-phenylhex-5-enal.

Molecular Properties

Compound Name(E)-2,4-dioxo-6-phenylhex-5-enal
PubChem CID144721272
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(E)-2,4-dioxo-6-phenylhex-5-enal
SMILESO=CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O3/c13-9-12(15)8-11(14)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2/b7-6+
InChIKeyAHHMYLRDSDPZCX-VOTSOKGWSA-N
XLogP1.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
2-methylidene-4-oxo-6-phenylhex-5-enamide
CID 141273751
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
(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
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dioxo-6-phenylhex-5-enal?
The IUPAC name of (E)-2,4-dioxo-6-phenylhex-5-enal (CID 144721272) is (E)-2,4-dioxo-6-phenylhex-5-enal.
What is the SMILES notation for (E)-2,4-dioxo-6-phenylhex-5-enal?
The canonical SMILES for (E)-2,4-dioxo-6-phenylhex-5-enal is O=CC(=O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-2,4-dioxo-6-phenylhex-5-enal?
The InChIKey is AHHMYLRDSDPZCX-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10O3/c13-9-12(15)8-11(14)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2/b7-6+.
What are the key properties of (E)-2,4-dioxo-6-phenylhex-5-enal?
(E)-2,4-dioxo-6-phenylhex-5-enal has a molecular weight of 202.21 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dioxo-6-phenylhex-5-enal is sourced from PubChem (CID 144721272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).