ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate

C11H14N2O3 — CID 170092949

IUPACethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)CC(C)(C(C)=O)C(C#N)C#N
InChIInChI=1S/C11H14N2O3/c1-4-16-10(15)5-11(3,8(2)14)9(6-12)7-13/h9H,4-5H2,1-3H3
InChIKeyLUAZQWVCTRSWID-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.20
Rot. Bonds5

About ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate

ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate (PubChem CID 170092949) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
PubChem CID170092949
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)CC(C)(C(C)=O)C(C#N)C#N
InChIInChI=1S/C11H14N2O3/c1-4-16-10(15)5-11(3,8(2)14)9(6-12)7-13/h9H,4-5H2,1-3H3
InChIKeyLUAZQWVCTRSWID-UHFFFAOYSA-N
XLogP1.20
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(cyanoamino)-3-methylbutanoate
CID 57008204
diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
ethyl 3-cyano-4-oxopentanoate
CID 166446729
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
CID 18450361
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl (3R)-3-acetyl-3-methylheptanoate
CID 16719375
diethyl 4-cyanoheptanedioate
CID 14911872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate?
The IUPAC name of ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate (CID 170092949) is ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate?
The canonical SMILES for ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate is CCOC(=O)CC(C)(C(C)=O)C(C#N)C#N.
What is the InChIKey of ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate?
The InChIKey is LUAZQWVCTRSWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-16-10(15)5-11(3,8(2)14)9(6-12)7-13/h9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate?
ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate has a molecular weight of 222.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate is sourced from PubChem (CID 170092949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).