methyl 9-cyanononanoate

C11H19NO2 — CID 11074353

IUPACmethyl 9-cyanononanoate
SMILESCOC(=O)CCCCCCCCC#N
InChIInChI=1S/C11H19NO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-9H2,1H3
InChIKeyUBTPEKWVYHMKKE-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.80
Rot. Bonds8

About methyl 9-cyanononanoate

methyl 9-cyanononanoate (PubChem CID 11074353) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 9-cyanononanoate.

Molecular Properties

Compound Namemethyl 9-cyanononanoate
PubChem CID11074353
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 9-cyanononanoate
SMILESCOC(=O)CCCCCCCCC#N
InChIInChI=1S/C11H19NO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-9H2,1H3
InChIKeyUBTPEKWVYHMKKE-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-cyanononanoate?
The IUPAC name of methyl 9-cyanononanoate (CID 11074353) is methyl 9-cyanononanoate.
What is the SMILES notation for methyl 9-cyanononanoate?
The canonical SMILES for methyl 9-cyanononanoate is COC(=O)CCCCCCCCC#N.
What is the InChIKey of methyl 9-cyanononanoate?
The InChIKey is UBTPEKWVYHMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-9H2,1H3.
What are the key properties of methyl 9-cyanononanoate?
methyl 9-cyanononanoate has a molecular weight of 197.28 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-cyanononanoate is sourced from PubChem (CID 11074353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).