methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate

C12H12O3S — CID 805471

IUPACmethyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1cccs1)C(C)=O
InChIInChI=1S/C12H12O3S/c1-9(13)11(12(14)15-2)7-3-5-10-6-4-8-16-10/h3-8H,1-2H3/b5-3+,11-7-
InChIKeyXRYJIQVVSJHSPV-PGACXJNKSA-N
MW236.29 g/mol
LogP2.45
Rot. Bonds4

About methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate

methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate (PubChem CID 805471) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate
PubChem CID805471
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1cccs1)C(C)=O
InChIInChI=1S/C12H12O3S/c1-9(13)11(12(14)15-2)7-3-5-10-6-4-8-16-10/h3-8H,1-2H3/b5-3+,11-7-
InChIKeyXRYJIQVVSJHSPV-PGACXJNKSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate
CID 14546239
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
CID 11107460
[(E)-3-thiophen-2-ylprop-2-enyl] acetate
CID 11298325
[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
CID 2272891
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
CID 54311727

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate (CID 805471) is methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate is COC(=O)/C(=C\C=C\c1cccs1)C(C)=O.
What is the InChIKey of methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate?
The InChIKey is XRYJIQVVSJHSPV-PGACXJNKSA-N. The full InChI is InChI=1S/C12H12O3S/c1-9(13)11(12(14)15-2)7-3-5-10-6-4-8-16-10/h3-8H,1-2H3/b5-3+,11-7-.
What are the key properties of methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate?
methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate has a molecular weight of 236.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).