3-cyanopropyl 2-methylbutanoate

C9H15NO2 — CID 59866982

IUPAC3-cyanopropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC#N
InChIInChI=1S/C9H15NO2/c1-3-8(2)9(11)12-7-5-4-6-10/h8H,3-5,7H2,1-2H3
InChIKeyGJQLZNFQOSRURR-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds5

About 3-cyanopropyl 2-methylbutanoate

3-cyanopropyl 2-methylbutanoate (PubChem CID 59866982) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-cyanopropyl 2-methylbutanoate.

Molecular Properties

Compound Name3-cyanopropyl 2-methylbutanoate
PubChem CID59866982
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-cyanopropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC#N
InChIInChI=1S/C9H15NO2/c1-3-8(2)9(11)12-7-5-4-6-10/h8H,3-5,7H2,1-2H3
InChIKeyGJQLZNFQOSRURR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyanobutyl 2-methylbutanoate
CID 58676069
propyl (2R)-2-methylbutanoate
CID 86306230
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
3-cyanopropyl nonyl carbonate
CID 155213062
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
3-dimethoxysilylpropyl 2-methylbutanoate
CID 159486241
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-methylbutanoate?
The IUPAC name of 3-cyanopropyl 2-methylbutanoate (CID 59866982) is 3-cyanopropyl 2-methylbutanoate.
What is the SMILES notation for 3-cyanopropyl 2-methylbutanoate?
The canonical SMILES for 3-cyanopropyl 2-methylbutanoate is CCC(C)C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-methylbutanoate?
The InChIKey is GJQLZNFQOSRURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-8(2)9(11)12-7-5-4-6-10/h8H,3-5,7H2,1-2H3.
What are the key properties of 3-cyanopropyl 2-methylbutanoate?
3-cyanopropyl 2-methylbutanoate 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 3-cyanopropyl 2-methylbutanoate is sourced from PubChem (CID 59866982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).