methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate

C8H13NO2 — CID 130226011

IUPACmethyl (E,2E)-3-amino-2-ethylidenepent-3-enoate
SMILESC/C=C(N)\C(=C/C)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4-5H,9H2,1-3H3/b6-4+,7-5+
InChIKeyLWXGNLHWUBTAKL-YDFGWWAZSA-N
MW155.20 g/mol
LogP0.97
Rot. Bonds2

About methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate

methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate (PubChem CID 130226011) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-3-amino-2-ethylidenepent-3-enoate
PubChem CID130226011
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (E,2E)-3-amino-2-ethylidenepent-3-enoate
SMILESC/C=C(N)\C(=C/C)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4-5H,9H2,1-3H3/b6-4+,7-5+
InChIKeyLWXGNLHWUBTAKL-YDFGWWAZSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate?
The IUPAC name of methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate (CID 130226011) is methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate.
What is the SMILES notation for methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate?
The canonical SMILES for methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate is C/C=C(N)\C(=C/C)C(=O)OC.
What is the InChIKey of methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate?
The InChIKey is LWXGNLHWUBTAKL-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-6(7(9)5-2)8(10)11-3/h4-5H,9H2,1-3H3/b6-4+,7-5+.
What are the key properties of methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate?
methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate has a molecular weight of 155.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-3-amino-2-ethylidenepent-3-enoate is sourced from PubChem (CID 130226011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).