ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate

C13H23NO2 — CID 146420528

IUPACethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate
SMILES[H]/N=C(C)/C=C(\CCCC(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-5-16-13(15)12(9-11(4)14)8-6-7-10(2)3/h9-10,14H,5-8H2,1-4H3/b12-9+,14-11+
InChIKeyOUSZWYXUDUZQKJ-JZAGDRGGSA-N
MW225.33 g/mol
LogP3.34
Rot. Bonds7

About ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate

ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate (PubChem CID 146420528) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate
PubChem CID146420528
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate
SMILES[H]/N=C(C)/C=C(\CCCC(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-5-16-13(15)12(9-11(4)14)8-6-7-10(2)3/h9-10,14H,5-8H2,1-4H3/b12-9+,14-11+
InChIKeyOUSZWYXUDUZQKJ-JZAGDRGGSA-N
XLogP3.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E)-2-(2-iminopropylidene)-6-methylheptanoate?
The IUPAC name of ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate (CID 146420528) is ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate.
What is the SMILES notation for ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate?
The canonical SMILES for ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate is [H]/N=C(C)/C=C(\CCCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate?
The InChIKey is OUSZWYXUDUZQKJ-JZAGDRGGSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-16-13(15)12(9-11(4)14)8-6-7-10(2)3/h9-10,14H,5-8H2,1-4H3/b12-9+,14-11+.
What are the key properties of ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate?
ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate has a molecular weight of 225.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-iminopropylidene)-6-methylheptanoate is sourced from PubChem (CID 146420528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).