methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate

C9H15NO2 — CID 134242735

IUPACmethyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate
SMILESCOC(=O)/C(C)=C/C=N/C(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)10-6-5-8(3)9(11)12-4/h5-7H,1-4H3/b8-5+,10-6+
InChIKeyVDHIBKRPEDMPIH-YLDLMLGBSA-N
MW169.22 g/mol
LogP1.58
Rot. Bonds3

About methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate

methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate (PubChem CID 134242735) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate
PubChem CID134242735
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate
SMILESCOC(=O)/C(C)=C/C=N/C(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)10-6-5-8(3)9(11)12-4/h5-7H,1-4H3/b8-5+,10-6+
InChIKeyVDHIBKRPEDMPIH-YLDLMLGBSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.58
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 (E)-2-methyl-4-propan-2-yliminobut-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate (CID 134242735) is methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate is COC(=O)/C(C)=C/C=N/C(C)C.
What is the InChIKey of methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate?
The InChIKey is VDHIBKRPEDMPIH-YLDLMLGBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)10-6-5-8(3)9(11)12-4/h5-7H,1-4H3/b8-5+,10-6+.
What are the key properties of methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate?
methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-propan-2-yliminobut-2-enoate is sourced from PubChem (CID 134242735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).