[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate

C11H15NO2 — CID 134388134

IUPAC[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate
SMILES[H]/N=C(C=C)/C=C\C(=C/C)COC(C)=O
InChIInChI=1S/C11H15NO2/c1-4-10(8-14-9(3)13)6-7-11(12)5-2/h4-7,12H,2,8H2,1,3H3/b7-6-,10-4+,12-11+
InChIKeyCVMIPWQTBGFSGE-LHGYQTDGSA-N
MW193.25 g/mol
LogP2.26
Rot. Bonds5

About [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate

[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate (PubChem CID 134388134) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate
PubChem CID134388134
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate
SMILES[H]/N=C(C=C)/C=C\C(=C/C)COC(C)=O
InChIInChI=1S/C11H15NO2/c1-4-10(8-14-9(3)13)6-7-11(12)5-2/h4-7,12H,2,8H2,1,3H3/b7-6-,10-4+,12-11+
InChIKeyCVMIPWQTBGFSGE-LHGYQTDGSA-N
XLogP2.26
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate?
The IUPAC name of [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate (CID 134388134) is [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate.
What is the SMILES notation for [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate?
The canonical SMILES for [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate is [H]/N=C(C=C)/C=C\C(=C/C)COC(C)=O.
What is the InChIKey of [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate?
The InChIKey is CVMIPWQTBGFSGE-LHGYQTDGSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-10(8-14-9(3)13)6-7-11(12)5-2/h4-7,12H,2,8H2,1,3H3/b7-6-,10-4+,12-11+.
What are the key properties of [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate?
[(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate has a molecular weight of 193.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2-ethylidene-5-iminohepta-3,6-dienyl] acetate is sourced from PubChem (CID 134388134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).