ethyl 2-prop-2-enoxybutanoate

C9H16O3 — CID 14743304

IUPACethyl 2-prop-2-enoxybutanoate
SMILESC=CCOC(CC)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-7-12-8(5-2)9(10)11-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyRWJRUTKPDDTFQH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About ethyl 2-prop-2-enoxybutanoate

ethyl 2-prop-2-enoxybutanoate (PubChem CID 14743304) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-prop-2-enoxybutanoate.

Molecular Properties

Compound Nameethyl 2-prop-2-enoxybutanoate
PubChem CID14743304
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-prop-2-enoxybutanoate
SMILESC=CCOC(CC)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-7-12-8(5-2)9(10)11-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyRWJRUTKPDDTFQH-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enoxybutanoate?
The IUPAC name of ethyl 2-prop-2-enoxybutanoate (CID 14743304) is ethyl 2-prop-2-enoxybutanoate.
What is the SMILES notation for ethyl 2-prop-2-enoxybutanoate?
The canonical SMILES for ethyl 2-prop-2-enoxybutanoate is C=CCOC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enoxybutanoate?
The InChIKey is RWJRUTKPDDTFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7-12-8(5-2)9(10)11-6-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-prop-2-enoxybutanoate?
ethyl 2-prop-2-enoxybutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enoxybutanoate is sourced from PubChem (CID 14743304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).