cyclododecyl 2-cyanoprop-2-enoate

C16H25NO2 — CID 139637208

IUPACcyclododecyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC1CCCCCCCCCCC1
InChIInChI=1S/C16H25NO2/c1-14(13-17)16(18)19-15-11-9-7-5-3-2-4-6-8-10-12-15/h15H,1-12H2
InChIKeyGUYHASYYVSCILK-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.28
Rot. Bonds2

About cyclododecyl 2-cyanoprop-2-enoate

cyclododecyl 2-cyanoprop-2-enoate (PubChem CID 139637208) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is cyclododecyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Namecyclododecyl 2-cyanoprop-2-enoate
PubChem CID139637208
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namecyclododecyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC1CCCCCCCCCCC1
InChIInChI=1S/C16H25NO2/c1-14(13-17)16(18)19-15-11-9-7-5-3-2-4-6-8-10-12-15/h15H,1-12H2
InChIKeyGUYHASYYVSCILK-UHFFFAOYSA-N
XLogP4.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclododecyl 2-cyanoprop-2-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

2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
cyclohexyl 2-(4-cyanophenyl)prop-2-enoate
CID 66660518
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclododecyl 2-methylidenebutanoate
CID 57244431
cyclohexyl 2-trimethylsilylprop-2-enoate
CID 139634302
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
dicyclononyl carbonate
CID 139618210
1-cyclopentylprop-1-en-2-yl 2-cyanoprop-2-enoate
CID 174781649
cyclopentyl N-cyclohexyloxycarbonyliminocarbamate
CID 140646211

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-cyanoprop-2-enoate?
The IUPAC name of cyclododecyl 2-cyanoprop-2-enoate (CID 139637208) is cyclododecyl 2-cyanoprop-2-enoate.
What is the SMILES notation for cyclododecyl 2-cyanoprop-2-enoate?
The canonical SMILES for cyclododecyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl 2-cyanoprop-2-enoate?
The InChIKey is GUYHASYYVSCILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-14(13-17)16(18)19-15-11-9-7-5-3-2-4-6-8-10-12-15/h15H,1-12H2.
What are the key properties of cyclododecyl 2-cyanoprop-2-enoate?
cyclododecyl 2-cyanoprop-2-enoate has a molecular weight of 263.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 139637208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).