methyl 3-acetyloxy-4-cyanobutanoate

C8H11NO4 — CID 23256161

IUPACmethyl 3-acetyloxy-4-cyanobutanoate
SMILESCOC(=O)CC(CC#N)OC(C)=O
InChIInChI=1S/C8H11NO4/c1-6(10)13-7(3-4-9)5-8(11)12-2/h7H,3,5H2,1-2H3
InChIKeyYYSBHGFRWYSQLL-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.39
Rot. Bonds4

About methyl 3-acetyloxy-4-cyanobutanoate

methyl 3-acetyloxy-4-cyanobutanoate (PubChem CID 23256161) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 3-acetyloxy-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-4-cyanobutanoate
PubChem CID23256161
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-acetyloxy-4-cyanobutanoate
SMILESCOC(=O)CC(CC#N)OC(C)=O
InChIInChI=1S/C8H11NO4/c1-6(10)13-7(3-4-9)5-8(11)12-2/h7H,3,5H2,1-2H3
InChIKeyYYSBHGFRWYSQLL-UHFFFAOYSA-N
XLogP0.39
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-4-cyanobutanoate?
The IUPAC name of methyl 3-acetyloxy-4-cyanobutanoate (CID 23256161) is methyl 3-acetyloxy-4-cyanobutanoate.
What is the SMILES notation for methyl 3-acetyloxy-4-cyanobutanoate?
The canonical SMILES for methyl 3-acetyloxy-4-cyanobutanoate is COC(=O)CC(CC#N)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-4-cyanobutanoate?
The InChIKey is YYSBHGFRWYSQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-6(10)13-7(3-4-9)5-8(11)12-2/h7H,3,5H2,1-2H3.
What are the key properties of methyl 3-acetyloxy-4-cyanobutanoate?
methyl 3-acetyloxy-4-cyanobutanoate has a molecular weight of 185.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-4-cyanobutanoate is sourced from PubChem (CID 23256161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).