methyl (E,2S)-2-acetamidohex-4-enoate

C9H15NO3 — CID 11286876

IUPACmethyl (E,2S)-2-acetamidohex-4-enoate
SMILESC/C=C/C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-5,8H,6H2,1-3H3,(H,10,11)/b5-4+/t8-/m0/s1
InChIKeyBKYLYIUURCUCFO-ZJELKQJVSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds4

About methyl (E,2S)-2-acetamidohex-4-enoate

methyl (E,2S)-2-acetamidohex-4-enoate (PubChem CID 11286876) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E,2S)-2-acetamidohex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-acetamidohex-4-enoate
PubChem CID11286876
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E,2S)-2-acetamidohex-4-enoate
SMILESC/C=C/C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-5,8H,6H2,1-3H3,(H,10,11)/b5-4+/t8-/m0/s1
InChIKeyBKYLYIUURCUCFO-ZJELKQJVSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-acetamidohex-4-enoate?
The IUPAC name of methyl (E,2S)-2-acetamidohex-4-enoate (CID 11286876) is methyl (E,2S)-2-acetamidohex-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-acetamidohex-4-enoate?
The canonical SMILES for methyl (E,2S)-2-acetamidohex-4-enoate is C/C=C/C[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-acetamidohex-4-enoate?
The InChIKey is BKYLYIUURCUCFO-ZJELKQJVSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-5,8H,6H2,1-3H3,(H,10,11)/b5-4+/t8-/m0/s1.
What are the key properties of methyl (E,2S)-2-acetamidohex-4-enoate?
methyl (E,2S)-2-acetamidohex-4-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-acetamidohex-4-enoate is sourced from PubChem (CID 11286876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).