methyl 2-cyano-2-methyldecanoate

C13H23NO2 — CID 18931635

IUPACmethyl 2-cyano-2-methyldecanoate
SMILESCCCCCCCCC(C)(C#N)C(=O)OC
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-13(2,11-14)12(15)16-3/h4-10H2,1-3H3
InChIKeyUBAFFPOFUMOGDP-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.44
Rot. Bonds8

About methyl 2-cyano-2-methyldecanoate

methyl 2-cyano-2-methyldecanoate (PubChem CID 18931635) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 2-cyano-2-methyldecanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-methyldecanoate
PubChem CID18931635
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 2-cyano-2-methyldecanoate
SMILESCCCCCCCCC(C)(C#N)C(=O)OC
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-13(2,11-14)12(15)16-3/h4-10H2,1-3H3
InChIKeyUBAFFPOFUMOGDP-UHFFFAOYSA-N
XLogP3.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.44
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

2-acetyl-2-methyldecanenitrile
CID 65395667
2-cyano-2-methyldecanoic acid
CID 22420429
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
amino 2-cyano-2-methylhexanoate
CID 175343745
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-chloro-2-methyldodecanoate
CID 14293501
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-methyldecanoate?
The IUPAC name of methyl 2-cyano-2-methyldecanoate (CID 18931635) is methyl 2-cyano-2-methyldecanoate.
What is the SMILES notation for methyl 2-cyano-2-methyldecanoate?
The canonical SMILES for methyl 2-cyano-2-methyldecanoate is CCCCCCCCC(C)(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-methyldecanoate?
The InChIKey is UBAFFPOFUMOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-13(2,11-14)12(15)16-3/h4-10H2,1-3H3.
What are the key properties of methyl 2-cyano-2-methyldecanoate?
methyl 2-cyano-2-methyldecanoate has a molecular weight of 225.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-methyldecanoate is sourced from PubChem (CID 18931635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).