ethenyl 4-aminobut-3-enoate

C6H9NO2 — CID 173333237

IUPACethenyl 4-aminobut-3-enoate
SMILESC=COC(=O)CC=CN
InChIInChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-3,5H,1,4,7H2
InChIKeyJKZAGTIHXBIUDN-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.54
Rot. Bonds3

About ethenyl 4-aminobut-3-enoate

ethenyl 4-aminobut-3-enoate (PubChem CID 173333237) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethenyl 4-aminobut-3-enoate.

Molecular Properties

Compound Nameethenyl 4-aminobut-3-enoate
PubChem CID173333237
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethenyl 4-aminobut-3-enoate
SMILESC=COC(=O)CC=CN
InChIInChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-3,5H,1,4,7H2
InChIKeyJKZAGTIHXBIUDN-UHFFFAOYSA-N
XLogP0.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 4-(4-ethenoxy-4-oxobut-1-enoxy)but-3-enoate
CID 90822028
ethenyl 3-oxopropanoate
CID 57245020
bis(ethenyl) hexanedioate
CID 19997
ethenyl (E)-non-3-enoate
CID 101276190
5-ethenoxy-5-oxopent-2-enoic acid;2-methylprop-2-enoic acid
CID 87713919
ethenyl (E)-tetradec-3-enoate
CID 141056005
ethenol;ethenyl 2-aminoacetate
CID 19851300
ethenyl 6-hydroxyhexanoate
CID 88593109
ethenyl 16-hydroxyhexadecanoate
CID 88593683
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
prop-2-enyl 4-hydroxybut-3-enoate
CID 173111273

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-aminobut-3-enoate?
The IUPAC name of ethenyl 4-aminobut-3-enoate (CID 173333237) is ethenyl 4-aminobut-3-enoate.
What is the SMILES notation for ethenyl 4-aminobut-3-enoate?
The canonical SMILES for ethenyl 4-aminobut-3-enoate is C=COC(=O)CC=CN.
What is the InChIKey of ethenyl 4-aminobut-3-enoate?
The InChIKey is JKZAGTIHXBIUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-3,5H,1,4,7H2.
What are the key properties of ethenyl 4-aminobut-3-enoate?
ethenyl 4-aminobut-3-enoate has a molecular weight of 127.14 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-aminobut-3-enoate is sourced from PubChem (CID 173333237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).