dimethyl 3,3-dicyanoheptanedioate

C11H14N2O4 — CID 118804715

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

About dimethyl 3,3-dicyanoheptanedioate

dimethyl 3,3-dicyanoheptanedioate (PubChem CID 118804715) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 3,3-dicyanoheptanedioate.

Molecular Properties

Compound Namedimethyl 3,3-dicyanoheptanedioate
PubChem CID118804715
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namedimethyl 3,3-dicyanoheptanedioate
SMILESCOC(=O)CCCC(C#N)(C#N)CC(=O)OC
InChIInChI=1S/C11H14N2O4/c1-16-9(14)4-3-5-11(7-12,8-13)6-10(15)17-2/h3-6H2,1-2H3
InChIKeyBHGSJZUBQJXCMH-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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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Methyl 1-cyanocycloheptane-1-carboxylate
CID 61561391
Methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
CID 167720533
Dimethyl 2-(4-cyano-2-methylbutan-2-yl)butanedioate
CID 132599590
Methyl 2-cyano-2-hexyloctanoate
CID 11637559
2-Cyano-2-octyldecanoic acid methyl ester
CID 102474352
Ethyl 4,4-dicyano-7,7,7-trifluoroheptanoate
CID 88045893
Methyl 1-(cyanomethyl)cyclopentanecarboxylate
CID 10844811
3-Cyano-3-ethoxycarbonylpimelonitrile
CID 129784891
Dimethyl 5-cyanononanedioate
CID 134849649
Methyl 4-(1-cyanoethyl)-4-methylheptanoate
CID 134916331

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dicyanoheptanedioate?
The IUPAC name of dimethyl 3,3-dicyanoheptanedioate (CID 118804715) is dimethyl 3,3-dicyanoheptanedioate.
What is the SMILES notation for dimethyl 3,3-dicyanoheptanedioate?
The canonical SMILES for dimethyl 3,3-dicyanoheptanedioate is COC(=O)CCCC(C#N)(C#N)CC(=O)OC.
What is the InChIKey of dimethyl 3,3-dicyanoheptanedioate?
The InChIKey is BHGSJZUBQJXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-9(14)4-3-5-11(7-12,8-13)6-10(15)17-2/h3-6H2,1-2H3.
What are the key properties of dimethyl 3,3-dicyanoheptanedioate?
dimethyl 3,3-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 3,3-dicyanoheptanedioate is sourced from PubChem (CID 118804715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).