oxetan-2-yl but-2-enoate

C7H10O3 — CID 69218762

IUPACoxetan-2-yl but-2-enoate
SMILESCC=CC(=O)OC1CCO1
InChIInChI=1S/C7H10O3/c1-2-3-6(8)10-7-4-5-9-7/h2-3,7H,4-5H2,1H3
InChIKeyDREGZSAJPRTPBA-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.85
Rot. Bonds2

About oxetan-2-yl but-2-enoate

oxetan-2-yl but-2-enoate (PubChem CID 69218762) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is oxetan-2-yl but-2-enoate.

Molecular Properties

Compound Nameoxetan-2-yl but-2-enoate
PubChem CID69218762
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameoxetan-2-yl but-2-enoate
SMILESCC=CC(=O)OC1CCO1
InChIInChI=1S/C7H10O3/c1-2-3-6(8)10-7-4-5-9-7/h2-3,7H,4-5H2,1H3
InChIKeyDREGZSAJPRTPBA-UHFFFAOYSA-N
XLogP0.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.85
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-2-yl but-2-enoate?
The IUPAC name of oxetan-2-yl but-2-enoate (CID 69218762) is oxetan-2-yl but-2-enoate.
What is the SMILES notation for oxetan-2-yl but-2-enoate?
The canonical SMILES for oxetan-2-yl but-2-enoate is CC=CC(=O)OC1CCO1.
What is the InChIKey of oxetan-2-yl but-2-enoate?
The InChIKey is DREGZSAJPRTPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-6(8)10-7-4-5-9-7/h2-3,7H,4-5H2,1H3.
What are the key properties of oxetan-2-yl but-2-enoate?
oxetan-2-yl but-2-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-2-yl but-2-enoate is sourced from PubChem (CID 69218762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).