cyano octanoate

C9H15NO2 — CID 88829134

IUPACcyano octanoate
SMILESCCCCCCCC(=O)OC#N
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-9(11)12-8-10/h2-7H2,1H3
InChIKeyTYBZCIRYIJZKKO-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.37
Rot. Bonds6

About cyano octanoate

cyano octanoate (PubChem CID 88829134) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is cyano octanoate.

Molecular Properties

Compound Namecyano octanoate
PubChem CID88829134
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namecyano octanoate
SMILESCCCCCCCC(=O)OC#N
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-9(11)12-8-10/h2-7H2,1H3
InChIKeyTYBZCIRYIJZKKO-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyano octanoate 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

8-cyanato-8-oxooctanoic acid
CID 174645790
henicosanoyl cyanide
CID 54273514
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
octanoyl tridecaneperoxoate
CID 141014591
CID 136772805
CID 136772805
4-hydroxybuta-1,3-diynyl hexadecanoate
CID 140569832

Frequently Asked Questions

What is the IUPAC name of cyano octanoate?
The IUPAC name of cyano octanoate (CID 88829134) is cyano octanoate.
What is the SMILES notation for cyano octanoate?
The canonical SMILES for cyano octanoate is CCCCCCCC(=O)OC#N.
What is the InChIKey of cyano octanoate?
The InChIKey is TYBZCIRYIJZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-4-5-6-7-9(11)12-8-10/h2-7H2,1H3.
What are the key properties of cyano octanoate?
cyano octanoate has a molecular weight of 169.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano octanoate is sourced from PubChem (CID 88829134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).