oxetan-3-ylmethyl but-2-enoate

C8H12O3 — CID 66682443

IUPACoxetan-3-ylmethyl but-2-enoate
SMILESCC=CC(=O)OCC1COC1
InChIInChI=1S/C8H12O3/c1-2-3-8(9)11-6-7-4-10-5-7/h2-3,7H,4-6H2,1H3
InChIKeyZYGQPIPLZJFXJR-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.75
Rot. Bonds3

About oxetan-3-ylmethyl but-2-enoate

oxetan-3-ylmethyl but-2-enoate (PubChem CID 66682443) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is oxetan-3-ylmethyl but-2-enoate.

Molecular Properties

Compound Nameoxetan-3-ylmethyl but-2-enoate
PubChem CID66682443
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameoxetan-3-ylmethyl but-2-enoate
SMILESCC=CC(=O)OCC1COC1
InChIInChI=1S/C8H12O3/c1-2-3-8(9)11-6-7-4-10-5-7/h2-3,7H,4-6H2,1H3
InChIKeyZYGQPIPLZJFXJR-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl but-2-enoate?
The IUPAC name of oxetan-3-ylmethyl but-2-enoate (CID 66682443) is oxetan-3-ylmethyl but-2-enoate.
What is the SMILES notation for oxetan-3-ylmethyl but-2-enoate?
The canonical SMILES for oxetan-3-ylmethyl but-2-enoate is CC=CC(=O)OCC1COC1.
What is the InChIKey of oxetan-3-ylmethyl but-2-enoate?
The InChIKey is ZYGQPIPLZJFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-8(9)11-6-7-4-10-5-7/h2-3,7H,4-6H2,1H3.
What are the key properties of oxetan-3-ylmethyl but-2-enoate?
oxetan-3-ylmethyl but-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethyl but-2-enoate is sourced from PubChem (CID 66682443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).