2-cyanooctyl prop-2-enoate

C12H19NO2 — CID 155665658

IUPAC2-cyanooctyl prop-2-enoate
SMILESC=CC(=O)OCC(C#N)CCCCCC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-11(9-13)10-15-12(14)4-2/h4,11H,2-3,5-8,10H2,1H3
InChIKeyAAMIGELAQDVGGI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.83
Rot. Bonds8

About 2-cyanooctyl prop-2-enoate

2-cyanooctyl prop-2-enoate (PubChem CID 155665658) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-cyanooctyl prop-2-enoate.

Molecular Properties

Compound Name2-cyanooctyl prop-2-enoate
PubChem CID155665658
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-cyanooctyl prop-2-enoate
SMILESC=CC(=O)OCC(C#N)CCCCCC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-11(9-13)10-15-12(14)4-2/h4,11H,2-3,5-8,10H2,1H3
InChIKeyAAMIGELAQDVGGI-UHFFFAOYSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyanooctyl prop-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-cyanopentyl prop-2-enoate
CID 139708015
2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
2-cyanooctyl 2-methylprop-2-enoate
CID 139633451
2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
CID 171774458
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
2-isocyanatoheptyl prop-2-enoate
CID 137478345
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265

Frequently Asked Questions

What is the IUPAC name of 2-cyanooctyl prop-2-enoate?
The IUPAC name of 2-cyanooctyl prop-2-enoate (CID 155665658) is 2-cyanooctyl prop-2-enoate.
What is the SMILES notation for 2-cyanooctyl prop-2-enoate?
The canonical SMILES for 2-cyanooctyl prop-2-enoate is C=CC(=O)OCC(C#N)CCCCCC.
What is the InChIKey of 2-cyanooctyl prop-2-enoate?
The InChIKey is AAMIGELAQDVGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-7-8-11(9-13)10-15-12(14)4-2/h4,11H,2-3,5-8,10H2,1H3.
What are the key properties of 2-cyanooctyl prop-2-enoate?
2-cyanooctyl prop-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanooctyl prop-2-enoate is sourced from PubChem (CID 155665658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).