ethyl 2-(oxetan-2-ylmethylidene)butanoate

C10H16O3 — CID 66839897

IUPACethyl 2-(oxetan-2-ylmethylidene)butanoate
SMILESCCOC(=O)C(=CC1CCO1)CC
InChIInChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)7-9-5-6-13-9/h7,9H,3-6H2,1-2H3
InChIKeyPPYVBQLZODDLJO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-(oxetan-2-ylmethylidene)butanoate

ethyl 2-(oxetan-2-ylmethylidene)butanoate (PubChem CID 66839897) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 2-(oxetan-2-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-(oxetan-2-ylmethylidene)butanoate
PubChem CID66839897
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 2-(oxetan-2-ylmethylidene)butanoate
SMILESCCOC(=O)C(=CC1CCO1)CC
InChIInChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)7-9-5-6-13-9/h7,9H,3-6H2,1-2H3
InChIKeyPPYVBQLZODDLJO-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxetan-2-ylmethylidene)butanoate?
The IUPAC name of ethyl 2-(oxetan-2-ylmethylidene)butanoate (CID 66839897) is ethyl 2-(oxetan-2-ylmethylidene)butanoate.
What is the SMILES notation for ethyl 2-(oxetan-2-ylmethylidene)butanoate?
The canonical SMILES for ethyl 2-(oxetan-2-ylmethylidene)butanoate is CCOC(=O)C(=CC1CCO1)CC.
What is the InChIKey of ethyl 2-(oxetan-2-ylmethylidene)butanoate?
The InChIKey is PPYVBQLZODDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-8(10(11)12-4-2)7-9-5-6-13-9/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(oxetan-2-ylmethylidene)butanoate?
ethyl 2-(oxetan-2-ylmethylidene)butanoate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxetan-2-ylmethylidene)butanoate is sourced from PubChem (CID 66839897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).