diethyl 2-(2-cyano-2-methyloctyl)butanedioate

C18H31NO4 — CID 174906141

IUPACdiethyl 2-(2-cyano-2-methyloctyl)butanedioate
SMILESCCCCCCC(C)(C#N)CC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H31NO4/c1-5-8-9-10-11-18(4,14-19)13-15(17(21)23-7-3)12-16(20)22-6-2/h15H,5-13H2,1-4H3
InChIKeyHIEMHYGFCYCUQQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.01
Rot. Bonds12

About diethyl 2-(2-cyano-2-methyloctyl)butanedioate

diethyl 2-(2-cyano-2-methyloctyl)butanedioate (PubChem CID 174906141) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is diethyl 2-(2-cyano-2-methyloctyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyano-2-methyloctyl)butanedioate
PubChem CID174906141
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Namediethyl 2-(2-cyano-2-methyloctyl)butanedioate
SMILESCCCCCCC(C)(C#N)CC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H31NO4/c1-5-8-9-10-11-18(4,14-19)13-15(17(21)23-7-3)12-16(20)22-6-2/h15H,5-13H2,1-4H3
InChIKeyHIEMHYGFCYCUQQ-UHFFFAOYSA-N
XLogP4.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-octylbutanedioate
CID 15054026
diethyl 2-(2-cyano-5-methyl-2-propylhexyl)butanedioate
CID 142754920
ethyl 2-(cyanomethyl)decanoate
CID 141068324
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
bis(2,2-dimethylpropyl) 2-octylbutanedioate
CID 22733732
ethyl 3-butanoylnonanoate
CID 18322309
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl 2-bromo-2-cyanooctanoate
CID 154102932
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyano-2-methyloctyl)butanedioate?
The IUPAC name of diethyl 2-(2-cyano-2-methyloctyl)butanedioate (CID 174906141) is diethyl 2-(2-cyano-2-methyloctyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-cyano-2-methyloctyl)butanedioate?
The canonical SMILES for diethyl 2-(2-cyano-2-methyloctyl)butanedioate is CCCCCCC(C)(C#N)CC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyano-2-methyloctyl)butanedioate?
The InChIKey is HIEMHYGFCYCUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-8-9-10-11-18(4,14-19)13-15(17(21)23-7-3)12-16(20)22-6-2/h15H,5-13H2,1-4H3.
What are the key properties of diethyl 2-(2-cyano-2-methyloctyl)butanedioate?
diethyl 2-(2-cyano-2-methyloctyl)butanedioate has a molecular weight of 325.45 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyano-2-methyloctyl)butanedioate is sourced from PubChem (CID 174906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).