2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate

C22H28N4O8 — CID 87552469

IUPAC2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
SMILESCCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC.N#CCCC(CCC#N)(C(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O4.C9H10N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h3-8H2,1-2H3;1-4H2,(H,12,13)(H,14,15)
InChIKeyWMMCUBNNCAJLQB-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.46
Rot. Bonds14

About 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate

2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate (PubChem CID 87552469) has the molecular formula C22H28N4O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate.

Molecular Properties

Compound Name2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
PubChem CID87552469
Molecular FormulaC22H28N4O8
Molecular Weight476.49 g/mol
Exact Mass476.19
IUPAC Name2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
SMILESCCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC.N#CCCC(CCC#N)(C(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O4.C9H10N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h3-8H2,1-2H3;1-4H2,(H,12,13)(H,14,15)
InChIKeyWMMCUBNNCAJLQB-UHFFFAOYSA-N
XLogP2.46
TPSA222.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate 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 4-cyano-2,2-diethylbutanoate
CID 88821500
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate?
The IUPAC name of 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate (CID 87552469) is 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate.
What is the SMILES notation for 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate?
The canonical SMILES for 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate is CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC.N#CCCC(CCC#N)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate?
The InChIKey is WMMCUBNNCAJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C9H10N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h3-8H2,1-2H3;1-4H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate?
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate has a molecular weight of 476.49 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate is sourced from PubChem (CID 87552469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).