methyl 3-methyl-2-(propyliminomethyl)but-2-enoate

C10H17NO2 — CID 90986663

IUPACmethyl 3-methyl-2-(propyliminomethyl)but-2-enoate
SMILESCCC/N=C/C(C(=O)OC)=C(C)C
InChIInChI=1S/C10H17NO2/c1-5-6-11-7-9(8(2)3)10(12)13-4/h7H,5-6H2,1-4H3/b11-7+
InChIKeyYFASTDKAGGFESZ-YRNVUSSQSA-N
MW183.25 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-methyl-2-(propyliminomethyl)but-2-enoate

methyl 3-methyl-2-(propyliminomethyl)but-2-enoate (PubChem CID 90986663) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-methyl-2-(propyliminomethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(propyliminomethyl)but-2-enoate
PubChem CID90986663
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-methyl-2-(propyliminomethyl)but-2-enoate
SMILESCCC/N=C/C(C(=O)OC)=C(C)C
InChIInChI=1S/C10H17NO2/c1-5-6-11-7-9(8(2)3)10(12)13-4/h7H,5-6H2,1-4H3/b11-7+
InChIKeyYFASTDKAGGFESZ-YRNVUSSQSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-2-(propyliminomethyl)but-2-enoate?
The IUPAC name of methyl 3-methyl-2-(propyliminomethyl)but-2-enoate (CID 90986663) is methyl 3-methyl-2-(propyliminomethyl)but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-(propyliminomethyl)but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-(propyliminomethyl)but-2-enoate is CCC/N=C/C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-(propyliminomethyl)but-2-enoate?
The InChIKey is YFASTDKAGGFESZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-6-11-7-9(8(2)3)10(12)13-4/h7H,5-6H2,1-4H3/b11-7+.
What are the key properties of methyl 3-methyl-2-(propyliminomethyl)but-2-enoate?
methyl 3-methyl-2-(propyliminomethyl)but-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(propyliminomethyl)but-2-enoate is sourced from PubChem (CID 90986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).