1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid

C14H12O7 — CID 162848826

IUPAC1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)=C(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O7/c15-10(16)7-6-9(13(18)19)11(12(17)14(20)21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeySKCSQJGCWHCXHU-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.04
Rot. Bonds7

About 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid

1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid (PubChem CID 162848826) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid
PubChem CID162848826
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)=C(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O7/c15-10(16)7-6-9(13(18)19)11(12(17)14(20)21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeySKCSQJGCWHCXHU-UHFFFAOYSA-N
XLogP1.04
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-phenylhex-2-enedioic acid
CID 158534590
2,5-dibenzhydrylideneheptanedioic acid
CID 53397101
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
4-phenylhex-4-enoic acid
CID 67746450
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
CID 159186909
1,2-diphenylethane-1,2-dione bromide
CID 86754555
(4Z)-4-hydrazinylidene-4-phenylbutanoic acid
CID 5406458
3-hydroxy-2-(hydroxymethyl)-3-phenylprop-2-enoic acid
CID 67077320
2-benzhydrylidenedecanoic acid
CID 174668181

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid?
The IUPAC name of 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid (CID 162848826) is 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid?
The canonical SMILES for 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid is O=C(O)CCC(C(=O)O)=C(C(=O)C(=O)O)c1ccccc1.
What is the InChIKey of 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid?
The InChIKey is SKCSQJGCWHCXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c15-10(16)7-6-9(13(18)19)11(12(17)14(20)21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,18,19)(H,20,21).
What are the key properties of 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid?
1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid has a molecular weight of 292.24 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenylpent-2-ene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 162848826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).