methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate

C9H15NO3 — CID 137209225

IUPACmethyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate
SMILES[H]/N=C(CC)/C(C(=O)OC)=C(\O)CC
InChIInChI=1S/C9H15NO3/c1-4-6(10)8(7(11)5-2)9(12)13-3/h10-11H,4-5H2,1-3H3/b8-7+,10-6+
InChIKeyZPJJGMFCRRBTSZ-IQXTZUCASA-N
MW185.22 g/mol
LogP1.81
Rot. Bonds4

About methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate

methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate (PubChem CID 137209225) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate
PubChem CID137209225
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate
SMILES[H]/N=C(CC)/C(C(=O)OC)=C(\O)CC
InChIInChI=1S/C9H15NO3/c1-4-6(10)8(7(11)5-2)9(12)13-3/h10-11H,4-5H2,1-3H3/b8-7+,10-6+
InChIKeyZPJJGMFCRRBTSZ-IQXTZUCASA-N
XLogP1.81
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate (CID 137209225) is methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate is [H]/N=C(CC)/C(C(=O)OC)=C(\O)CC.
What is the InChIKey of methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate?
The InChIKey is ZPJJGMFCRRBTSZ-IQXTZUCASA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6(10)8(7(11)5-2)9(12)13-3/h10-11H,4-5H2,1-3H3/b8-7+,10-6+.
What are the key properties of methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate?
methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-propanimidoylpent-2-enoate is sourced from PubChem (CID 137209225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).