ethyl 3-methyl-2-(methylideneamino)but-2-enoate

C8H13NO2 — CID 45082132

IUPACethyl 3-methyl-2-(methylideneamino)but-2-enoate
SMILESC=NC(C(=O)OCC)=C(C)C
InChIInChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h4-5H2,1-3H3
InChIKeyGTKHRMVPEWZNDY-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.54
Rot. Bonds3

About ethyl 3-methyl-2-(methylideneamino)but-2-enoate

ethyl 3-methyl-2-(methylideneamino)but-2-enoate (PubChem CID 45082132) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 3-methyl-2-(methylideneamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(methylideneamino)but-2-enoate
PubChem CID45082132
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 3-methyl-2-(methylideneamino)but-2-enoate
SMILESC=NC(C(=O)OCC)=C(C)C
InChIInChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h4-5H2,1-3H3
InChIKeyGTKHRMVPEWZNDY-UHFFFAOYSA-N
XLogP1.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.54
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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Related Compounds

[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate
CID 162949824
ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
CID 130410440
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(methylideneamino)but-2-enoate?
The IUPAC name of ethyl 3-methyl-2-(methylideneamino)but-2-enoate (CID 45082132) is ethyl 3-methyl-2-(methylideneamino)but-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-(methylideneamino)but-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-(methylideneamino)but-2-enoate is C=NC(C(=O)OCC)=C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(methylideneamino)but-2-enoate?
The InChIKey is GTKHRMVPEWZNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h4-5H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(methylideneamino)but-2-enoate?
ethyl 3-methyl-2-(methylideneamino)but-2-enoate has a molecular weight of 155.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(methylideneamino)but-2-enoate is sourced from PubChem (CID 45082132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).