diethyl 3,7-dicyanonona-2,4,6-trienedioate

C15H16N2O4 — CID 54545352

IUPACdiethyl 3,7-dicyanonona-2,4,6-trienedioate
SMILESCCOC(=O)C=C(C#N)C=CC=C(C#N)CC(=O)OCC
InChIInChI=1S/C15H16N2O4/c1-3-20-14(18)8-12(10-16)6-5-7-13(11-17)9-15(19)21-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyZGDOWQBWMCTHDO-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.96
Rot. Bonds7

About diethyl 3,7-dicyanonona-2,4,6-trienedioate

diethyl 3,7-dicyanonona-2,4,6-trienedioate (PubChem CID 54545352) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is diethyl 3,7-dicyanonona-2,4,6-trienedioate.

Molecular Properties

Compound Namediethyl 3,7-dicyanonona-2,4,6-trienedioate
PubChem CID54545352
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namediethyl 3,7-dicyanonona-2,4,6-trienedioate
SMILESCCOC(=O)C=C(C#N)C=CC=C(C#N)CC(=O)OCC
InChIInChI=1S/C15H16N2O4/c1-3-20-14(18)8-12(10-16)6-5-7-13(11-17)9-15(19)21-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyZGDOWQBWMCTHDO-UHFFFAOYSA-N
XLogP1.96
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', '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 diethyl 3,7-dicyanonona-2,4,6-trienedioate?
The IUPAC name of diethyl 3,7-dicyanonona-2,4,6-trienedioate (CID 54545352) is diethyl 3,7-dicyanonona-2,4,6-trienedioate.
What is the SMILES notation for diethyl 3,7-dicyanonona-2,4,6-trienedioate?
The canonical SMILES for diethyl 3,7-dicyanonona-2,4,6-trienedioate is CCOC(=O)C=C(C#N)C=CC=C(C#N)CC(=O)OCC.
What is the InChIKey of diethyl 3,7-dicyanonona-2,4,6-trienedioate?
The InChIKey is ZGDOWQBWMCTHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-20-14(18)8-12(10-16)6-5-7-13(11-17)9-15(19)21-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl 3,7-dicyanonona-2,4,6-trienedioate?
diethyl 3,7-dicyanonona-2,4,6-trienedioate has a molecular weight of 288.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,7-dicyanonona-2,4,6-trienedioate is sourced from PubChem (CID 54545352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).