methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate

C15H17NO3 — CID 10912235

IUPACmethyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(NC(C)=O)=C(C)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(9-10-13-7-5-4-6-8-13)14(15(18)19-3)16-12(2)17/h4-10H,1-3H3,(H,16,17)/b10-9+,14-11-
InChIKeyQHNNEIULJMYLIY-POLRJCGMSA-N
MW259.31 g/mol
LogP2.28
Rot. Bonds4

About methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate

methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate (PubChem CID 10912235) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
PubChem CID10912235
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(NC(C)=O)=C(C)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(9-10-13-7-5-4-6-8-13)14(15(18)19-3)16-12(2)17/h4-10H,1-3H3,(H,16,17)/b10-9+,14-11-
InChIKeyQHNNEIULJMYLIY-POLRJCGMSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-acetamido-3-methyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate (CID 10912235) is methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate is COC(=O)/C(NC(C)=O)=C(C)/C=C/c1ccccc1.
What is the InChIKey of methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate?
The InChIKey is QHNNEIULJMYLIY-POLRJCGMSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(9-10-13-7-5-4-6-8-13)14(15(18)19-3)16-12(2)17/h4-10H,1-3H3,(H,16,17)/b10-9+,14-11-.
What are the key properties of methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate?
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate has a molecular weight of 259.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 10912235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).