methyl 4-cyanohexanoate

C8H13NO2 — CID 13096120

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

About methyl 4-cyanohexanoate

methyl 4-cyanohexanoate (PubChem CID 13096120) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 4-cyanohexanoate.

Molecular Properties

Compound Namemethyl 4-cyanohexanoate
PubChem CID13096120
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 4-cyanohexanoate
SMILESCCC(C#N)CCC(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-7(6-9)4-5-8(10)11-2/h7H,3-5H2,1-2H3
InChIKeyCRWDFLBDKUHLLG-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

Analyze methyl 4-cyanohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloro 4-cyanohexanoate
CID 174347302
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
methyl 4,4-dicyanobutanoate
CID 14027172
diethyl 4-cyanoheptanedioate
CID 14911872
dimethyl 3-cyanopentanedioate
CID 14911868
methyl (4S)-4-aminohexanoate
CID 130019319
methyl 4-cyanopentanoate;pentanoic acid
CID 175240233
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
methyl 12,12-dicyanododecanoate
CID 14457355
dimethyl 4-methylheptanedioate
CID 521222
2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid
CID 21335805
methyl (4R)-4-formylhexanoate
CID 12728710

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanohexanoate?
The IUPAC name of methyl 4-cyanohexanoate (CID 13096120) is methyl 4-cyanohexanoate.
What is the SMILES notation for methyl 4-cyanohexanoate?
The canonical SMILES for methyl 4-cyanohexanoate is CCC(C#N)CCC(=O)OC.
What is the InChIKey of methyl 4-cyanohexanoate?
The InChIKey is CRWDFLBDKUHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-7(6-9)4-5-8(10)11-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 4-cyanohexanoate?
methyl 4-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 4-cyanohexanoate is sourced from PubChem (CID 13096120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).