ethyl 2-(cyanomethyl)decanoate

C14H25NO2 — CID 141068324

IUPACethyl 2-(cyanomethyl)decanoate
SMILESCCCCCCCCC(CC#N)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-3-5-6-7-8-9-10-13(11-12-15)14(16)17-4-2/h13H,3-11H2,1-2H3
InChIKeyRWQXCSHMOHIQKK-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.83
Rot. Bonds10

About ethyl 2-(cyanomethyl)decanoate

ethyl 2-(cyanomethyl)decanoate (PubChem CID 141068324) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)decanoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)decanoate
PubChem CID141068324
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 2-(cyanomethyl)decanoate
SMILESCCCCCCCCC(CC#N)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-3-5-6-7-8-9-10-13(11-12-15)14(16)17-4-2/h13H,3-11H2,1-2H3
InChIKeyRWQXCSHMOHIQKK-UHFFFAOYSA-N
XLogP3.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(cyanomethyl)decanoate 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 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-ethyldocosanoate
CID 175304380
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
diethyl 2-octylbutanedioate
CID 15054026
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)decanoate?
The IUPAC name of ethyl 2-(cyanomethyl)decanoate (CID 141068324) is ethyl 2-(cyanomethyl)decanoate.
What is the SMILES notation for ethyl 2-(cyanomethyl)decanoate?
The canonical SMILES for ethyl 2-(cyanomethyl)decanoate is CCCCCCCCC(CC#N)C(=O)OCC.
What is the InChIKey of ethyl 2-(cyanomethyl)decanoate?
The InChIKey is RWQXCSHMOHIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-5-6-7-8-9-10-13(11-12-15)14(16)17-4-2/h13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(cyanomethyl)decanoate?
ethyl 2-(cyanomethyl)decanoate has a molecular weight of 239.36 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)decanoate is sourced from PubChem (CID 141068324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).