methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate

C11H19NO2 — CID 166676392

IUPACmethyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
SMILESCCCC/C=C(C(=O)OC)\C(C)=N\C
InChIInChI=1S/C11H19NO2/c1-5-6-7-8-10(9(2)12-3)11(13)14-4/h8H,5-7H2,1-4H3/b10-8+,12-9+
InChIKeyLXKJZTVXFMVMRS-AXDLQRQNSA-N
MW197.28 g/mol
LogP2.37
Rot. Bonds5

About methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate

methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate (PubChem CID 166676392) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
PubChem CID166676392
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
SMILESCCCC/C=C(C(=O)OC)\C(C)=N\C
InChIInChI=1S/C11H19NO2/c1-5-6-7-8-10(9(2)12-3)11(13)14-4/h8H,5-7H2,1-4H3/b10-8+,12-9+
InChIKeyLXKJZTVXFMVMRS-AXDLQRQNSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate?
The IUPAC name of methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate (CID 166676392) is methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate.
What is the SMILES notation for methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate?
The canonical SMILES for methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate is CCCC/C=C(C(=O)OC)\C(C)=N\C.
What is the InChIKey of methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate?
The InChIKey is LXKJZTVXFMVMRS-AXDLQRQNSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-7-8-10(9(2)12-3)11(13)14-4/h8H,5-7H2,1-4H3/b10-8+,12-9+.
What are the key properties of methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate?
methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate is sourced from PubChem (CID 166676392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).