bis(prop-2-enyl) 4,4-dicyanoheptanedioate

C15H18N2O4 — CID 24133

IUPACbis(prop-2-enyl) 4,4-dicyanoheptanedioate
SMILESC=CCOC(=O)CCC(C#N)(C#N)CCC(=O)OCC=C
InChIInChI=1S/C15H18N2O4/c1-3-9-20-13(18)5-7-15(11-16,12-17)8-6-14(19)21-10-4-2/h3-4H,1-2,5-10H2
InChIKeyGNIQOVYCZKBHMI-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds10

About bis(prop-2-enyl) 4,4-dicyanoheptanedioate

bis(prop-2-enyl) 4,4-dicyanoheptanedioate (PubChem CID 24133) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is bis(prop-2-enyl) 4,4-dicyanoheptanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4,4-dicyanoheptanedioate
PubChem CID24133
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namebis(prop-2-enyl) 4,4-dicyanoheptanedioate
SMILESC=CCOC(=O)CCC(C#N)(C#N)CCC(=O)OCC=C
InChIInChI=1S/C15H18N2O4/c1-3-9-20-13(18)5-7-15(11-16,12-17)8-6-14(19)21-10-4-2/h3-4H,1-2,5-10H2
InChIKeyGNIQOVYCZKBHMI-UHFFFAOYSA-N
XLogP2.04
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586436
Prop-2-en-1-yl 2-butyl-2-cyanohexanoate
CID 13806385
Prop-2-enyl 2-cyano-2-ethylhexanoate
CID 86146487
Prop-2-enyl 2-(1-cyanocyclohexyl)acetate
CID 67828886
Prop-2-enyl 2-cyano-2-(1-cyanocyclohexyl)acetate
CID 70356726
Diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
Prop-2-enyl 2-cyanoheptanoate
CID 87577406
Prop-2-enyl 4-cyanoheptanoate
CID 87577407
Prop-2-enyl 1-cyanocyclohexane-1-carboxylate
CID 13897934
Prop-2-enyl 1-cyanocyclopentane-1-carboxylate
CID 13897935
Prop-2-enyl 2-cyanodecanoate
CID 14468567
Prop-2-enyl 2-cyano-2-octyldecanoate
CID 14468568

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4,4-dicyanoheptanedioate?
The IUPAC name of bis(prop-2-enyl) 4,4-dicyanoheptanedioate (CID 24133) is bis(prop-2-enyl) 4,4-dicyanoheptanedioate.
What is the SMILES notation for bis(prop-2-enyl) 4,4-dicyanoheptanedioate?
The canonical SMILES for bis(prop-2-enyl) 4,4-dicyanoheptanedioate is C=CCOC(=O)CCC(C#N)(C#N)CCC(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 4,4-dicyanoheptanedioate?
The InChIKey is GNIQOVYCZKBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-9-20-13(18)5-7-15(11-16,12-17)8-6-14(19)21-10-4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(prop-2-enyl) 4,4-dicyanoheptanedioate?
bis(prop-2-enyl) 4,4-dicyanoheptanedioate has a molecular weight of 290.32 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4,4-dicyanoheptanedioate is sourced from PubChem (CID 24133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).