(E)-but-2-enedioic acid;1-phenylpropan-1-one

C13H14O5 — CID 172758330

IUPAC(E)-but-2-enedioic acid;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H10O.C4H4O4/c1-2-9(10)8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7H,2H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLIIKBWAZPUBUTR-WLHGVMLRSA-N
MW250.25 g/mol
LogP1.99
Rot. Bonds4

About (E)-but-2-enedioic acid;1-phenylpropan-1-one

(E)-but-2-enedioic acid;1-phenylpropan-1-one (PubChem CID 172758330) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenylpropan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenylpropan-1-one
PubChem CID172758330
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(E)-but-2-enedioic acid;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H10O.C4H4O4/c1-2-9(10)8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7H,2H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLIIKBWAZPUBUTR-WLHGVMLRSA-N
XLogP1.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl(111C)propan-1-one
CID 11159350
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
CID 161480894
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
1-(4-phenylselanylphenyl)propan-1-one
CID 18984785
(1S)-1-phenylpropan-1-amine;1-phenylpropan-1-one
CID 160648144
(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-phenylpropan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;1-phenylpropan-1-one (CID 172758330) is (E)-but-2-enedioic acid;1-phenylpropan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenylpropan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenylpropan-1-one is CCC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenylpropan-1-one?
The InChIKey is LIIKBWAZPUBUTR-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H10O.C4H4O4/c1-2-9(10)8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7H,2H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenylpropan-1-one?
(E)-but-2-enedioic acid;1-phenylpropan-1-one has a molecular weight of 250.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenylpropan-1-one is sourced from PubChem (CID 172758330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).