methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate

C13H23NO3 — CID 91375831

IUPACmethyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate
SMILESCCC(C)(COCCCCCC#N)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-4-13(2,12(15)16-3)11-17-10-8-6-5-7-9-14/h4-8,10-11H2,1-3H3
InChIKeyQTKNWWNGHWRLEN-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.68
Rot. Bonds9

About methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate

methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate (PubChem CID 91375831) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate
PubChem CID91375831
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate
SMILESCCC(C)(COCCCCCC#N)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-4-13(2,12(15)16-3)11-17-10-8-6-5-7-9-14/h4-8,10-11H2,1-3H3
InChIKeyQTKNWWNGHWRLEN-UHFFFAOYSA-N
XLogP2.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.68
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

6-(2-cyanoethoxy)hexanenitrile
CID 142730413
methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
CID 130433106
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
4-pentoxybutanenitrile
CID 43275140
methyl 16-cyanohexadecanoate
CID 86171484
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
propyl 12-cyanododecanoate
CID 19904856
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
propyl 11-cyanoundecanoate
CID 19904855
3-(4-propoxybutoxy)propanenitrile
CID 146175563
4-cyanobutyl 5-cyanopentanoate
CID 88549953

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate?
The IUPAC name of methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate (CID 91375831) is methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate?
The canonical SMILES for methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate is CCC(C)(COCCCCCC#N)C(=O)OC.
What is the InChIKey of methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate?
The InChIKey is QTKNWWNGHWRLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-13(2,12(15)16-3)11-17-10-8-6-5-7-9-14/h4-8,10-11H2,1-3H3.
What are the key properties of methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate?
methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate is sourced from PubChem (CID 91375831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).