ethyl 2-cyano-4-prop-2-enoxybutanoate

C10H15NO3 — CID 165355863

IUPACethyl 2-cyano-4-prop-2-enoxybutanoate
SMILESC=CCOCCC(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-3-6-13-7-5-9(8-11)10(12)14-4-2/h3,9H,1,4-7H2,2H3
InChIKeyPYHMGYFWVQYZQC-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-cyano-4-prop-2-enoxybutanoate

ethyl 2-cyano-4-prop-2-enoxybutanoate (PubChem CID 165355863) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-cyano-4-prop-2-enoxybutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-prop-2-enoxybutanoate
PubChem CID165355863
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-cyano-4-prop-2-enoxybutanoate
SMILESC=CCOCCC(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-3-6-13-7-5-9(8-11)10(12)14-4-2/h3,9H,1,4-7H2,2H3
InChIKeyPYHMGYFWVQYZQC-UHFFFAOYSA-N
XLogP1.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-prop-2-enoxybutanoate?
The IUPAC name of ethyl 2-cyano-4-prop-2-enoxybutanoate (CID 165355863) is ethyl 2-cyano-4-prop-2-enoxybutanoate.
What is the SMILES notation for ethyl 2-cyano-4-prop-2-enoxybutanoate?
The canonical SMILES for ethyl 2-cyano-4-prop-2-enoxybutanoate is C=CCOCCC(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-4-prop-2-enoxybutanoate?
The InChIKey is PYHMGYFWVQYZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-6-13-7-5-9(8-11)10(12)14-4-2/h3,9H,1,4-7H2,2H3.
What are the key properties of ethyl 2-cyano-4-prop-2-enoxybutanoate?
ethyl 2-cyano-4-prop-2-enoxybutanoate has a molecular weight of 197.23 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-prop-2-enoxybutanoate is sourced from PubChem (CID 165355863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).