methyl 2-cyanohexanoate

C8H13NO2 — CID 549410

IUPACmethyl 2-cyanohexanoate
SMILESCCCCC(C#N)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-4-5-7(6-9)8(10)11-2/h7H,3-5H2,1-2H3
InChIKeyHNIMUKWIOXPQIL-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-cyanohexanoate

methyl 2-cyanohexanoate (PubChem CID 549410) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 2-cyanohexanoate.

Molecular Properties

Compound Namemethyl 2-cyanohexanoate
PubChem CID549410
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 2-cyanohexanoate
SMILESCCCCC(C#N)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-4-5-7(6-9)8(10)11-2/h7H,3-5H2,1-2H3
InChIKeyHNIMUKWIOXPQIL-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanohexanoate?
The IUPAC name of methyl 2-cyanohexanoate (CID 549410) is methyl 2-cyanohexanoate.
What is the SMILES notation for methyl 2-cyanohexanoate?
The canonical SMILES for methyl 2-cyanohexanoate is CCCCC(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyanohexanoate?
The InChIKey is HNIMUKWIOXPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-7(6-9)8(10)11-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 2-cyanohexanoate?
methyl 2-cyanohexanoate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanohexanoate is sourced from PubChem (CID 549410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).