(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine

C15H21N — CID 88893179

IUPAC(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine
SMILES[H]/N=C(CC/C=C\C=C/C)/C(=C/C#CC)CC
InChIInChI=1S/C15H21N/c1-4-7-9-10-11-13-15(16)14(6-3)12-8-5-2/h4,7,9-10,12,16H,6,11,13H2,1-3H3/b7-4-,10-9-,14-12+,16-15+
InChIKeyPMMSWTUUOQPWRO-ZDMYLZAXSA-N
MW215.34 g/mol
LogP4.28
Rot. Bonds6

About (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine

(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine (PubChem CID 88893179) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine.

Molecular Properties

Compound Name(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine
PubChem CID88893179
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine
SMILES[H]/N=C(CC/C=C\C=C/C)/C(=C/C#CC)CC
InChIInChI=1S/C15H21N/c1-4-7-9-10-11-13-15(16)14(6-3)12-8-5-2/h4,7,9-10,12,16H,6,11,13H2,1-3H3/b7-4-,10-9-,14-12+,16-15+
InChIKeyPMMSWTUUOQPWRO-ZDMYLZAXSA-N
XLogP4.28
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine?
The IUPAC name of (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine (CID 88893179) is (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine.
What is the SMILES notation for (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine?
The canonical SMILES for (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine is [H]/N=C(CC/C=C\C=C/C)/C(=C/C#CC)CC.
What is the InChIKey of (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine?
The InChIKey is PMMSWTUUOQPWRO-ZDMYLZAXSA-N. The full InChI is InChI=1S/C15H21N/c1-4-7-9-10-11-13-15(16)14(6-3)12-8-5-2/h4,7,9-10,12,16H,6,11,13H2,1-3H3/b7-4-,10-9-,14-12+,16-15+.
What are the key properties of (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine?
(4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine has a molecular weight of 215.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9Z,11Z)-5-ethyltrideca-4,9,11-trien-2-yn-6-imine is sourced from PubChem (CID 88893179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).