diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate

C15H18N2O4 — CID 86168566

IUPACdiethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
SMILESC=C(CC(C#N)(C#N)CC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H18N2O4/c1-5-20-13(18)11(3)7-15(9-16,10-17)8-12(4)14(19)21-6-2/h3-8H2,1-2H3
InChIKeyQSPLGFJQEKFWNJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds8

About diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate

diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate (PubChem CID 86168566) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namediethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
PubChem CID86168566
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namediethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
SMILESC=C(CC(C#N)(C#N)CC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H18N2O4/c1-5-20-13(18)11(3)7-15(9-16,10-17)8-12(4)14(19)21-6-2/h3-8H2,1-2H3
InChIKeyQSPLGFJQEKFWNJ-UHFFFAOYSA-N
XLogP2.04
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54406577
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-2-methylidenehexadecanoate
CID 54570793
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CID 20770134
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CID 172737974
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
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CID 130475774

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate?
The IUPAC name of diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate (CID 86168566) is diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate.
What is the SMILES notation for diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate?
The canonical SMILES for diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate is C=C(CC(C#N)(C#N)CC(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate?
The InChIKey is QSPLGFJQEKFWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-5-20-13(18)11(3)7-15(9-16,10-17)8-12(4)14(19)21-6-2/h3-8H2,1-2H3.
What are the key properties of diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate?
diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate has a molecular weight of 290.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate is sourced from PubChem (CID 86168566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).