ethyl (E)-4-(hexylamino)but-2-enoate

C12H23NO2 — CID 80547844

IUPACethyl (E)-4-(hexylamino)but-2-enoate
SMILESCCCCCCNC/C=C/C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h8-9,13H,3-7,10-11H2,1-2H3/b9-8+
InChIKeyOANHMXWHWJOIGH-CMDGGOBGSA-N
MW213.32 g/mol
LogP2.28
Rot. Bonds9

About ethyl (E)-4-(hexylamino)but-2-enoate

ethyl (E)-4-(hexylamino)but-2-enoate (PubChem CID 80547844) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl (E)-4-(hexylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(hexylamino)but-2-enoate
PubChem CID80547844
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl (E)-4-(hexylamino)but-2-enoate
SMILESCCCCCCNC/C=C/C(=O)OCC
InChIInChI=1S/C12H23NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h8-9,13H,3-7,10-11H2,1-2H3/b9-8+
InChIKeyOANHMXWHWJOIGH-CMDGGOBGSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(hexylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(hexylamino)but-2-enoate (CID 80547844) is ethyl (E)-4-(hexylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(hexylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(hexylamino)but-2-enoate is CCCCCCNC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(hexylamino)but-2-enoate?
The InChIKey is OANHMXWHWJOIGH-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h8-9,13H,3-7,10-11H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-4-(hexylamino)but-2-enoate?
ethyl (E)-4-(hexylamino)but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(hexylamino)but-2-enoate is sourced from PubChem (CID 80547844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).