propyl 11-cyanoundecanoate

C15H27NO2 — CID 19904855

IUPACpropyl 11-cyanoundecanoate
SMILESCCCOC(=O)CCCCCCCCCCC#N
InChIInChI=1S/C15H27NO2/c1-2-14-18-15(17)12-10-8-6-4-3-5-7-9-11-13-16/h2-12,14H2,1H3
InChIKeyQOBMYOXEAPIEFV-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.36
Rot. Bonds12

About propyl 11-cyanoundecanoate

propyl 11-cyanoundecanoate (PubChem CID 19904855) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is propyl 11-cyanoundecanoate.

Molecular Properties

Compound Namepropyl 11-cyanoundecanoate
PubChem CID19904855
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namepropyl 11-cyanoundecanoate
SMILESCCCOC(=O)CCCCCCCCCCC#N
InChIInChI=1S/C15H27NO2/c1-2-14-18-15(17)12-10-8-6-4-3-5-7-9-11-13-16/h2-12,14H2,1H3
InChIKeyQOBMYOXEAPIEFV-UHFFFAOYSA-N
XLogP4.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 11-cyanoundecanoate 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

propyl 12-cyanododecanoate
CID 19904856
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
4-cyanobutyl 5-cyanopentanoate
CID 88549953
propyl undec-10-ynoate
CID 91697638
propyl docosanoate
CID 3015299
methyl 16-cyanohexadecanoate
CID 86171484
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
propyl 10-methylundecanoate
CID 138489997
ethane-1,2-diol;propyl octadecanoate
CID 87479973
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
5-O-dodec-9-ynyl 1-O-propyl pentanedioate
CID 91708269

Frequently Asked Questions

What is the IUPAC name of propyl 11-cyanoundecanoate?
The IUPAC name of propyl 11-cyanoundecanoate (CID 19904855) is propyl 11-cyanoundecanoate.
What is the SMILES notation for propyl 11-cyanoundecanoate?
The canonical SMILES for propyl 11-cyanoundecanoate is CCCOC(=O)CCCCCCCCCCC#N.
What is the InChIKey of propyl 11-cyanoundecanoate?
The InChIKey is QOBMYOXEAPIEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-2-14-18-15(17)12-10-8-6-4-3-5-7-9-11-13-16/h2-12,14H2,1H3.
What are the key properties of propyl 11-cyanoundecanoate?
propyl 11-cyanoundecanoate has a molecular weight of 253.39 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 11-cyanoundecanoate is sourced from PubChem (CID 19904855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).