butyl 2-(2-cyanoacetyl)oxypropanoate

C10H15NO4 — CID 23325215

IUPACbutyl 2-(2-cyanoacetyl)oxypropanoate
SMILESCCCCOC(=O)C(C)OC(=O)CC#N
InChIInChI=1S/C10H15NO4/c1-3-4-7-14-10(13)8(2)15-9(12)5-6-11/h8H,3-5,7H2,1-2H3
InChIKeyKUSNHQVWDVIJNM-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.18
Rot. Bonds6

About butyl 2-(2-cyanoacetyl)oxypropanoate

butyl 2-(2-cyanoacetyl)oxypropanoate (PubChem CID 23325215) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is butyl 2-(2-cyanoacetyl)oxypropanoate.

Molecular Properties

Compound Namebutyl 2-(2-cyanoacetyl)oxypropanoate
PubChem CID23325215
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namebutyl 2-(2-cyanoacetyl)oxypropanoate
SMILESCCCCOC(=O)C(C)OC(=O)CC#N
InChIInChI=1S/C10H15NO4/c1-3-4-7-14-10(13)8(2)15-9(12)5-6-11/h8H,3-5,7H2,1-2H3
InChIKeyKUSNHQVWDVIJNM-UHFFFAOYSA-N
XLogP1.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
octan-3-yl 2-cyanoacetate
CID 54382959
butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
CID 95636366
butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
CID 56807179
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 2-trimethylsilyloxypropanoate
CID 88549339
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
3-cyanopropyl nonyl carbonate
CID 155213062

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-cyanoacetyl)oxypropanoate?
The IUPAC name of butyl 2-(2-cyanoacetyl)oxypropanoate (CID 23325215) is butyl 2-(2-cyanoacetyl)oxypropanoate.
What is the SMILES notation for butyl 2-(2-cyanoacetyl)oxypropanoate?
The canonical SMILES for butyl 2-(2-cyanoacetyl)oxypropanoate is CCCCOC(=O)C(C)OC(=O)CC#N.
What is the InChIKey of butyl 2-(2-cyanoacetyl)oxypropanoate?
The InChIKey is KUSNHQVWDVIJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-7-14-10(13)8(2)15-9(12)5-6-11/h8H,3-5,7H2,1-2H3.
What are the key properties of butyl 2-(2-cyanoacetyl)oxypropanoate?
butyl 2-(2-cyanoacetyl)oxypropanoate has a molecular weight of 213.23 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-cyanoacetyl)oxypropanoate is sourced from PubChem (CID 23325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).