methyl 12,12-dicyanododecanoate

C15H24N2O2 — CID 14457355

IUPACmethyl 12,12-dicyanododecanoate
SMILESCOC(=O)CCCCCCCCCCC(C#N)C#N
InChIInChI=1S/C15H24N2O2/c1-19-15(18)11-9-7-5-3-2-4-6-8-10-14(12-16)13-17/h14H,2-11H2,1H3
InChIKeyPFYRTHVQUDBNLM-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.72
Rot. Bonds11

About methyl 12,12-dicyanododecanoate

methyl 12,12-dicyanododecanoate (PubChem CID 14457355) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 12,12-dicyanododecanoate.

Molecular Properties

Compound Namemethyl 12,12-dicyanododecanoate
PubChem CID14457355
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namemethyl 12,12-dicyanododecanoate
SMILESCOC(=O)CCCCCCCCCCC(C#N)C#N
InChIInChI=1S/C15H24N2O2/c1-19-15(18)11-9-7-5-3-2-4-6-8-10-14(12-16)13-17/h14H,2-11H2,1H3
InChIKeyPFYRTHVQUDBNLM-UHFFFAOYSA-N
XLogP3.72
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,4-dicyanobutanoate
CID 14027172
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 16-cyanohexadecanoate
CID 86171484
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 21-methyldocosanoate
CID 14178788
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 10-(cyanomethyl)octadecanoate
CID 10947717

Frequently Asked Questions

What is the IUPAC name of methyl 12,12-dicyanododecanoate?
The IUPAC name of methyl 12,12-dicyanododecanoate (CID 14457355) is methyl 12,12-dicyanododecanoate.
What is the SMILES notation for methyl 12,12-dicyanododecanoate?
The canonical SMILES for methyl 12,12-dicyanododecanoate is COC(=O)CCCCCCCCCCC(C#N)C#N.
What is the InChIKey of methyl 12,12-dicyanododecanoate?
The InChIKey is PFYRTHVQUDBNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-19-15(18)11-9-7-5-3-2-4-6-8-10-14(12-16)13-17/h14H,2-11H2,1H3.
What are the key properties of methyl 12,12-dicyanododecanoate?
methyl 12,12-dicyanododecanoate has a molecular weight of 264.37 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12,12-dicyanododecanoate is sourced from PubChem (CID 14457355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).