ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile

C11H15NO — CID 142060732

IUPACethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile
SMILESC=C/C(C=O)=C\C(C#N)=C/C.CC
InChIInChI=1S/C9H9NO.C2H6/c1-3-8(6-10)5-9(4-2)7-11;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-3+,9-5+;
InChIKeyZWNKKAXTTOXZNU-DASMDOOLSA-N
MW177.25 g/mol
LogP2.79
Rot. Bonds3

About ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile

ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile (PubChem CID 142060732) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile.

Molecular Properties

Compound Nameethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile
PubChem CID142060732
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Nameethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile
SMILESC=C/C(C=O)=C\C(C#N)=C/C.CC
InChIInChI=1S/C9H9NO.C2H6/c1-3-8(6-10)5-9(4-2)7-11;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-3+,9-5+;
InChIKeyZWNKKAXTTOXZNU-DASMDOOLSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile?
The IUPAC name of ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile (CID 142060732) is ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile.
What is the SMILES notation for ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile?
The canonical SMILES for ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile is C=C/C(C=O)=C\C(C#N)=C/C.CC.
What is the InChIKey of ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile?
The InChIKey is ZWNKKAXTTOXZNU-DASMDOOLSA-N. The full InChI is InChI=1S/C9H9NO.C2H6/c1-3-8(6-10)5-9(4-2)7-11;1-2/h3-5,7H,2H2,1H3;1-2H3/b8-3+,9-5+;.
What are the key properties of ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile?
ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile has a molecular weight of 177.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile is sourced from PubChem (CID 142060732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).