methyl 2-cyano-2-octyldecanoate

C20H37NO2 — CID 102474352

IUPACmethyl 2-cyano-2-octyldecanoate
SMILESCCCCCCCCC(C#N)(CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H37NO2/c1-4-6-8-10-12-14-16-20(18-21,19(22)23-3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyCEZOLEDTBLCOAW-UHFFFAOYSA-N
MW323.52 g/mol
LogP6.17
Rot. Bonds15

About methyl 2-cyano-2-octyldecanoate

methyl 2-cyano-2-octyldecanoate (PubChem CID 102474352) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is methyl 2-cyano-2-octyldecanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-octyldecanoate
PubChem CID102474352
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Namemethyl 2-cyano-2-octyldecanoate
SMILESCCCCCCCCC(C#N)(CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H37NO2/c1-4-6-8-10-12-14-16-20(18-21,19(22)23-3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyCEZOLEDTBLCOAW-UHFFFAOYSA-N
XLogP6.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.17
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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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Ethyl 2-(1-cyanocyclohexyl)acetate
CID 10965422
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Sodium 2-cyano-3,7,11-trimethyldodecanoate
CID 23693335
Methyl 16-cyanohexadecanoate
CID 86171484
Ethyl 2-cyanononanoate
CID 276533
Ethyl 2-butyl-2-cyanohexanoate
CID 296279
Methyl 1-cyanocycloheptane-1-carboxylate
CID 61561391
Dimethyl 3,3-dicyanopimelate
CID 118804715
Methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
CID 167720533
Methyl 1-cyanospiro[2.4]heptane-1-carboxylate
CID 11412713

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-octyldecanoate?
The IUPAC name of methyl 2-cyano-2-octyldecanoate (CID 102474352) is methyl 2-cyano-2-octyldecanoate.
What is the SMILES notation for methyl 2-cyano-2-octyldecanoate?
The canonical SMILES for methyl 2-cyano-2-octyldecanoate is CCCCCCCCC(C#N)(CCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-octyldecanoate?
The InChIKey is CEZOLEDTBLCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-4-6-8-10-12-14-16-20(18-21,19(22)23-3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3.
What are the key properties of methyl 2-cyano-2-octyldecanoate?
methyl 2-cyano-2-octyldecanoate has a molecular weight of 323.52 g/mol, XLogP of 6.17, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-octyldecanoate is sourced from PubChem (CID 102474352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).