ethyl (2E)-2-but-2-enylidene-3-iminooctanoate

C14H23NO2 — CID 91412440

IUPACethyl (2E)-2-but-2-enylidene-3-iminooctanoate
SMILES[H]/N=C(CCCCC)/C(=C\C=CC)C(=O)OCC
InChIInChI=1S/C14H23NO2/c1-4-7-9-11-13(15)12(10-8-5-2)14(16)17-6-3/h5,8,10,15H,4,6-7,9,11H2,1-3H3/b8-5?,12-10+,15-13+
InChIKeyOYRSESHSRJODIU-XMPXQJPCSA-N
MW237.34 g/mol
LogP3.65
Rot. Bonds8

About ethyl (2E)-2-but-2-enylidene-3-iminooctanoate

ethyl (2E)-2-but-2-enylidene-3-iminooctanoate (PubChem CID 91412440) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl (2E)-2-but-2-enylidene-3-iminooctanoate.

Molecular Properties

Compound Nameethyl (2E)-2-but-2-enylidene-3-iminooctanoate
PubChem CID91412440
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl (2E)-2-but-2-enylidene-3-iminooctanoate
SMILES[H]/N=C(CCCCC)/C(=C\C=CC)C(=O)OCC
InChIInChI=1S/C14H23NO2/c1-4-7-9-11-13(15)12(10-8-5-2)14(16)17-6-3/h5,8,10,15H,4,6-7,9,11H2,1-3H3/b8-5?,12-10+,15-13+
InChIKeyOYRSESHSRJODIU-XMPXQJPCSA-N
XLogP3.65
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2E)-2-but-2-enylidene-3-iminooctanoate?
The IUPAC name of ethyl (2E)-2-but-2-enylidene-3-iminooctanoate (CID 91412440) is ethyl (2E)-2-but-2-enylidene-3-iminooctanoate.
What is the SMILES notation for ethyl (2E)-2-but-2-enylidene-3-iminooctanoate?
The canonical SMILES for ethyl (2E)-2-but-2-enylidene-3-iminooctanoate is [H]/N=C(CCCCC)/C(=C\C=CC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-but-2-enylidene-3-iminooctanoate?
The InChIKey is OYRSESHSRJODIU-XMPXQJPCSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-7-9-11-13(15)12(10-8-5-2)14(16)17-6-3/h5,8,10,15H,4,6-7,9,11H2,1-3H3/b8-5?,12-10+,15-13+.
What are the key properties of ethyl (2E)-2-but-2-enylidene-3-iminooctanoate?
ethyl (2E)-2-but-2-enylidene-3-iminooctanoate has a molecular weight of 237.34 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-but-2-enylidene-3-iminooctanoate is sourced from PubChem (CID 91412440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).