3-cyanobutyl 2-methylbutanoate

C10H17NO2 — CID 58676069

IUPAC3-cyanobutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)C#N
InChIInChI=1S/C10H17NO2/c1-4-9(3)10(12)13-6-5-8(2)7-11/h8-9H,4-6H2,1-3H3
InChIKeyQFPUZDZVAJZOKO-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.13
Rot. Bonds5

About 3-cyanobutyl 2-methylbutanoate

3-cyanobutyl 2-methylbutanoate (PubChem CID 58676069) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-cyanobutyl 2-methylbutanoate.

Molecular Properties

Compound Name3-cyanobutyl 2-methylbutanoate
PubChem CID58676069
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-cyanobutyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)C#N
InChIInChI=1S/C10H17NO2/c1-4-9(3)10(12)13-6-5-8(2)7-11/h8-9H,4-6H2,1-3H3
InChIKeyQFPUZDZVAJZOKO-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-cyanobutyl 2-methylbutanoate 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

3-methylpentyl 2-methylbutanoate
CID 3019319
3-cyanopropyl 2-methylbutanoate
CID 59866982
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
propyl (2R)-2-methylbutanoate
CID 86306230
[(3R)-3-[(2R)-2-methylbutanoyl]oxypentyl] (2R)-2-methylbutanoate
CID 98854584
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926

Frequently Asked Questions

What is the IUPAC name of 3-cyanobutyl 2-methylbutanoate?
The IUPAC name of 3-cyanobutyl 2-methylbutanoate (CID 58676069) is 3-cyanobutyl 2-methylbutanoate.
What is the SMILES notation for 3-cyanobutyl 2-methylbutanoate?
The canonical SMILES for 3-cyanobutyl 2-methylbutanoate is CCC(C)C(=O)OCCC(C)C#N.
What is the InChIKey of 3-cyanobutyl 2-methylbutanoate?
The InChIKey is QFPUZDZVAJZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-9(3)10(12)13-6-5-8(2)7-11/h8-9H,4-6H2,1-3H3.
What are the key properties of 3-cyanobutyl 2-methylbutanoate?
3-cyanobutyl 2-methylbutanoate has a molecular weight of 183.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobutyl 2-methylbutanoate is sourced from PubChem (CID 58676069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).