methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate

C12H20N2O3 — CID 2265578

IUPACmethyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)/C(C(C)=O)=C(/C=C/N(C)C)N(C)C
InChIInChI=1S/C12H20N2O3/c1-9(15)11(12(16)17-6)10(14(4)5)7-8-13(2)3/h7-8H,1-6H3/b8-7+,11-10-
InChIKeySFNDNKOGIYSSQY-LFOHPMNASA-N
MW240.30 g/mol
LogP0.64
Rot. Bonds5

About methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate

methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate (PubChem CID 2265578) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
PubChem CID2265578
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)/C(C(C)=O)=C(/C=C/N(C)C)N(C)C
InChIInChI=1S/C12H20N2O3/c1-9(15)11(12(16)17-6)10(14(4)5)7-8-13(2)3/h7-8H,1-6H3/b8-7+,11-10-
InChIKeySFNDNKOGIYSSQY-LFOHPMNASA-N
XLogP0.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate (CID 2265578) is methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate is COC(=O)/C(C(C)=O)=C(/C=C/N(C)C)N(C)C.
What is the InChIKey of methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate?
The InChIKey is SFNDNKOGIYSSQY-LFOHPMNASA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(15)11(12(16)17-6)10(14(4)5)7-8-13(2)3/h7-8H,1-6H3/b8-7+,11-10-.
What are the key properties of methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate?
methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate has a molecular weight of 240.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 2265578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).