2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid

C10H15NO5 — CID 118673005

IUPAC2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
SMILESCCC(C)C(=O)OCCOC(C#N)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-7(2)10(14)16-5-4-15-8(6-11)9(12)13/h7-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyWOMWGAPLPWEZLJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.57
Rot. Bonds7

About 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid

2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid (PubChem CID 118673005) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
PubChem CID118673005
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
SMILESCCC(C)C(=O)OCCOC(C#N)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-7(2)10(14)16-5-4-15-8(6-11)9(12)13/h7-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyWOMWGAPLPWEZLJ-UHFFFAOYSA-N
XLogP0.57
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-cyanopropyl 2-methylbutanoate
CID 59866982
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
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
ethyl 2-cyano-2-(2-methoxyethoxy)acetate
CID 175231971
3-methylpentyl 2-methylbutanoate
CID 3019319
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid?
The IUPAC name of 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid (CID 118673005) is 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid.
What is the SMILES notation for 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid?
The canonical SMILES for 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid is CCC(C)C(=O)OCCOC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid?
The InChIKey is WOMWGAPLPWEZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-7(2)10(14)16-5-4-15-8(6-11)9(12)13/h7-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid?
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid has a molecular weight of 229.23 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid is sourced from PubChem (CID 118673005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).