methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate

C10H17NO3 — CID 170745847

IUPACmethyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate
SMILESCC/C(COC)=C(\C=N\C)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-8(7-13-3)9(6-11-2)10(12)14-4/h6H,5,7H2,1-4H3/b9-8-,11-6+
InChIKeyLYLLJGIDEWXAFN-XSONURMYSA-N
MW199.25 g/mol
LogP1.21
Rot. Bonds5

About methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate

methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate (PubChem CID 170745847) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate
PubChem CID170745847
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate
SMILESCC/C(COC)=C(\C=N\C)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-8(7-13-3)9(6-11-2)10(12)14-4/h6H,5,7H2,1-4H3/b9-8-,11-6+
InChIKeyLYLLJGIDEWXAFN-XSONURMYSA-N
XLogP1.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate?
The IUPAC name of methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate (CID 170745847) is methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate?
The canonical SMILES for methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate is CC/C(COC)=C(\C=N\C)C(=O)OC.
What is the InChIKey of methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate?
The InChIKey is LYLLJGIDEWXAFN-XSONURMYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(7-13-3)9(6-11-2)10(12)14-4/h6H,5,7H2,1-4H3/b9-8-,11-6+.
What are the key properties of methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate?
methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(methoxymethyl)-2-(methyliminomethyl)pent-2-enoate is sourced from PubChem (CID 170745847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).