methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate

C11H14N2O2 — CID 122490660

IUPACmethyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate
SMILESC=C(C#N)/C(=C\C=C\C(=O)OC)N(C)C
InChIInChI=1S/C11H14N2O2/c1-9(8-12)10(13(2)3)6-5-7-11(14)15-4/h5-7H,1H2,2-4H3/b7-5+,10-6+
InChIKeyFDOGYRWONCOWPN-YLNKAEQOSA-N
MW206.24 g/mol
LogP1.24
Rot. Bonds4

About methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate

methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate (PubChem CID 122490660) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate
PubChem CID122490660
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Namemethyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate
SMILESC=C(C#N)/C(=C\C=C\C(=O)OC)N(C)C
InChIInChI=1S/C11H14N2O2/c1-9(8-12)10(13(2)3)6-5-7-11(14)15-4/h5-7H,1H2,2-4H3/b7-5+,10-6+
InChIKeyFDOGYRWONCOWPN-YLNKAEQOSA-N
XLogP1.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate (CID 122490660) is methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate is C=C(C#N)/C(=C\C=C\C(=O)OC)N(C)C.
What is the InChIKey of methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate?
The InChIKey is FDOGYRWONCOWPN-YLNKAEQOSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(8-12)10(13(2)3)6-5-7-11(14)15-4/h5-7H,1H2,2-4H3/b7-5+,10-6+.
What are the key properties of methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate?
methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate has a molecular weight of 206.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate is sourced from PubChem (CID 122490660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).