ethyl 4-(2-cyanoacetyl)oxybutanoate

C9H13NO4 — CID 87389703

IUPACethyl 4-(2-cyanoacetyl)oxybutanoate
SMILESCCOC(=O)CCCOC(=O)CC#N
InChIInChI=1S/C9H13NO4/c1-2-13-8(11)4-3-7-14-9(12)5-6-10/h2-5,7H2,1H3
InChIKeyVWQTUTOUWBWEQO-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.79
Rot. Bonds6

About ethyl 4-(2-cyanoacetyl)oxybutanoate

ethyl 4-(2-cyanoacetyl)oxybutanoate (PubChem CID 87389703) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 4-(2-cyanoacetyl)oxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoacetyl)oxybutanoate
PubChem CID87389703
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 4-(2-cyanoacetyl)oxybutanoate
SMILESCCOC(=O)CCCOC(=O)CC#N
InChIInChI=1S/C9H13NO4/c1-2-13-8(11)4-3-7-14-9(12)5-6-10/h2-5,7H2,1H3
InChIKeyVWQTUTOUWBWEQO-UHFFFAOYSA-N
XLogP0.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.79
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoacetyl)oxybutanoate?
The IUPAC name of ethyl 4-(2-cyanoacetyl)oxybutanoate (CID 87389703) is ethyl 4-(2-cyanoacetyl)oxybutanoate.
What is the SMILES notation for ethyl 4-(2-cyanoacetyl)oxybutanoate?
The canonical SMILES for ethyl 4-(2-cyanoacetyl)oxybutanoate is CCOC(=O)CCCOC(=O)CC#N.
What is the InChIKey of ethyl 4-(2-cyanoacetyl)oxybutanoate?
The InChIKey is VWQTUTOUWBWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-13-8(11)4-3-7-14-9(12)5-6-10/h2-5,7H2,1H3.
What are the key properties of ethyl 4-(2-cyanoacetyl)oxybutanoate?
ethyl 4-(2-cyanoacetyl)oxybutanoate has a molecular weight of 199.21 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoacetyl)oxybutanoate is sourced from PubChem (CID 87389703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).