methyl 2-(cyanomethyl)hexanoate

C9H15NO2 — CID 15312094

IUPACmethyl 2-(cyanomethyl)hexanoate
SMILESCCCCC(CC#N)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-3-4-5-8(6-7-10)9(11)12-2/h8H,3-6H2,1-2H3
InChIKeyUXDGYSSFMMICCN-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-(cyanomethyl)hexanoate

methyl 2-(cyanomethyl)hexanoate (PubChem CID 15312094) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)hexanoate
PubChem CID15312094
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-(cyanomethyl)hexanoate
SMILESCCCCC(CC#N)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-3-4-5-8(6-7-10)9(11)12-2/h8H,3-6H2,1-2H3
InChIKeyUXDGYSSFMMICCN-UHFFFAOYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)hexanoate?
The IUPAC name of methyl 2-(cyanomethyl)hexanoate (CID 15312094) is methyl 2-(cyanomethyl)hexanoate.
What is the SMILES notation for methyl 2-(cyanomethyl)hexanoate?
The canonical SMILES for methyl 2-(cyanomethyl)hexanoate is CCCCC(CC#N)C(=O)OC.
What is the InChIKey of methyl 2-(cyanomethyl)hexanoate?
The InChIKey is UXDGYSSFMMICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-8(6-7-10)9(11)12-2/h8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(cyanomethyl)hexanoate?
methyl 2-(cyanomethyl)hexanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)hexanoate is sourced from PubChem (CID 15312094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).