dimethyl 4,4-dicyanoheptanedioate

C11H14N2O4 — CID 3283908

IUPACdimethyl 4,4-dicyanoheptanedioate
SMILESCOC(=O)CCC(C#N)(C#N)CCC(=O)OC
InChIInChI=1S/C11H14N2O4/c1-16-9(14)3-5-11(7-12,8-13)6-4-10(15)17-2/h3-6H2,1-2H3
InChIKeyRRHBVLQVSWOIOL-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.93
Rot. Bonds6

About dimethyl 4,4-dicyanoheptanedioate

dimethyl 4,4-dicyanoheptanedioate (PubChem CID 3283908) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 4,4-dicyanoheptanedioate.

Molecular Properties

Compound Namedimethyl 4,4-dicyanoheptanedioate
PubChem CID3283908
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namedimethyl 4,4-dicyanoheptanedioate
SMILESCOC(=O)CCC(C#N)(C#N)CCC(=O)OC
InChIInChI=1S/C11H14N2O4/c1-16-9(14)3-5-11(7-12,8-13)6-4-10(15)17-2/h3-6H2,1-2H3
InChIKeyRRHBVLQVSWOIOL-UHFFFAOYSA-N
XLogP0.93
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-dicyanoheptanedioate?
The IUPAC name of dimethyl 4,4-dicyanoheptanedioate (CID 3283908) is dimethyl 4,4-dicyanoheptanedioate.
What is the SMILES notation for dimethyl 4,4-dicyanoheptanedioate?
The canonical SMILES for dimethyl 4,4-dicyanoheptanedioate is COC(=O)CCC(C#N)(C#N)CCC(=O)OC.
What is the InChIKey of dimethyl 4,4-dicyanoheptanedioate?
The InChIKey is RRHBVLQVSWOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-9(14)3-5-11(7-12,8-13)6-4-10(15)17-2/h3-6H2,1-2H3.
What are the key properties of dimethyl 4,4-dicyanoheptanedioate?
dimethyl 4,4-dicyanoheptanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-dicyanoheptanedioate is sourced from PubChem (CID 3283908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).