ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate

C10H17NO2 — CID 58117327

IUPACethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
SMILESCC/C=C/C(C(=O)OCC)=C(\C)N
InChIInChI=1S/C10H17NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6-7H,4-5,11H2,1-3H3/b7-6+,9-8-
InChIKeyRDGCOTOEBMHDHY-MUIOLIGRSA-N
MW183.25 g/mol
LogP1.75
Rot. Bonds4

About ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate

ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate (PubChem CID 58117327) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
PubChem CID58117327
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate
SMILESCC/C=C/C(C(=O)OCC)=C(\C)N
InChIInChI=1S/C10H17NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6-7H,4-5,11H2,1-3H3/b7-6+,9-8-
InChIKeyRDGCOTOEBMHDHY-MUIOLIGRSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate?
The IUPAC name of ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate (CID 58117327) is ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate?
The canonical SMILES for ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate is CC/C=C/C(C(=O)OCC)=C(\C)N.
What is the InChIKey of ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate?
The InChIKey is RDGCOTOEBMHDHY-MUIOLIGRSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-7-9(8(3)11)10(12)13-5-2/h6-7H,4-5,11H2,1-3H3/b7-6+,9-8-.
What are the key properties of ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate?
ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-2-(1-aminoethylidene)hex-3-enoate is sourced from PubChem (CID 58117327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).