ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate

C13H21NO2 — CID 5381943

IUPACethyl (E)-2-cyano-2,3-dimethyloct-3-enoate
SMILESCCCC/C=C(\C)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-7-8-9-11(3)13(4,10-14)12(15)16-6-2/h9H,5-8H2,1-4H3/b11-9+
InChIKeyGTYSZWUAVJLVDC-PKNBQFBNSA-N
MW223.32 g/mol
LogP3.22
Rot. Bonds6

About ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate

ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate (PubChem CID 5381943) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-2,3-dimethyloct-3-enoate
PubChem CID5381943
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (E)-2-cyano-2,3-dimethyloct-3-enoate
SMILESCCCC/C=C(\C)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-7-8-9-11(3)13(4,10-14)12(15)16-6-2/h9H,5-8H2,1-4H3/b11-9+
InChIKeyGTYSZWUAVJLVDC-PKNBQFBNSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate 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 (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
ethyl 2-acetylhept-2-enoate
CID 72741409
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl 2-bromo-2-cyanooctanoate
CID 154102932
ethyl (2E,4E)-4-methylnona-2,4-dienoate
CID 121007726
2-methylhept-2-enamide;hydrate
CID 172812574
ethyl 2,2,5-trimethylnona-3,4-dienoate
CID 15681080
2-cyanoethyl 2-methylhept-2-enoate
CID 174782105
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate (CID 5381943) is ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate is CCCC/C=C(\C)C(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate?
The InChIKey is GTYSZWUAVJLVDC-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-7-8-9-11(3)13(4,10-14)12(15)16-6-2/h9H,5-8H2,1-4H3/b11-9+.
What are the key properties of ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate?
ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate is sourced from PubChem (CID 5381943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).