(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid

C12H10O4 — CID 12840355

IUPAC(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H10O4/c13-11(14)8-4-5-9-16-12(15)10-6-2-1-3-7-10/h1-9H,(H,13,14)/b8-4+,9-5+
InChIKeyJFSOHGYJEZHPLN-KBXRYBNXSA-N
MW218.21 g/mol
LogP2.00
Rot. Bonds4

About (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid

(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid (PubChem CID 12840355) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
PubChem CID12840355
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H10O4/c13-11(14)8-4-5-9-16-12(15)10-6-2-1-3-7-10/h1-9H,(H,13,14)/b8-4+,9-5+
InChIKeyJFSOHGYJEZHPLN-KBXRYBNXSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-prop-1-enyl] benzoate
CID 11412549
3-chloroprop-1-enyl benzoate
CID 54428210
2-methoxyethenyl benzoate
CID 68559568
[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate
CID 12840358
2-(dimethylamino)ethenyl benzoate
CID 129240489
[(E)-pent-1-en-4-ynyl] benzoate
CID 101472042
ethenyl benzoate
CID 158178912
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
(2-methyl-5-oxopenta-1,3-dienyl) benzoate
CID 71364117
CID 69279397
CID 69279397
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid (CID 12840355) is (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid is O=C(O)/C=C/C=C/OC(=O)c1ccccc1.
What is the InChIKey of (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid?
The InChIKey is JFSOHGYJEZHPLN-KBXRYBNXSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)8-4-5-9-16-12(15)10-6-2-1-3-7-10/h1-9H,(H,13,14)/b8-4+,9-5+.
What are the key properties of (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid?
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid has a molecular weight of 218.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-benzoyloxypenta-2,4-dienoic acid is sourced from PubChem (CID 12840355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).