methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate

C9H15NO3 — CID 163944336

IUPACmethyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate
SMILESC=C(CC)/C(O)=C(\NC)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-5-6(2)8(11)7(10-3)9(12)13-4/h10-11H,2,5H2,1,3-4H3/b8-7+
InChIKeyRTTVBNKRQVSCPU-BQYQJAHWSA-N
MW185.22 g/mol
LogP1.11
Rot. Bonds4

About methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate

methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate (PubChem CID 163944336) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate
PubChem CID163944336
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate
SMILESC=C(CC)/C(O)=C(\NC)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-5-6(2)8(11)7(10-3)9(12)13-4/h10-11H,2,5H2,1,3-4H3/b8-7+
InChIKeyRTTVBNKRQVSCPU-BQYQJAHWSA-N
XLogP1.11
TPSA58.56 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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate (CID 163944336) is methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate is C=C(CC)/C(O)=C(\NC)C(=O)OC.
What is the InChIKey of methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate?
The InChIKey is RTTVBNKRQVSCPU-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-6(2)8(11)7(10-3)9(12)13-4/h10-11H,2,5H2,1,3-4H3/b8-7+.
What are the key properties of methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate?
methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 1.11, 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-(methylamino)-4-methylidenehex-2-enoate is sourced from PubChem (CID 163944336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).