3-[(E)-pent-2-enyl]oxetane-2,4-dione

C8H10O3 — CID 156873606

IUPAC3-[(E)-pent-2-enyl]oxetane-2,4-dione
SMILESCC/C=C/CC1C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-6-7(9)11-8(6)10/h3-4,6H,2,5H2,1H3/b4-3+
InChIKeyKTHMMCQSDOGURL-ONEGZZNKSA-N
MW154.16 g/mol
LogP1.04
Rot. Bonds3

About 3-[(E)-pent-2-enyl]oxetane-2,4-dione

3-[(E)-pent-2-enyl]oxetane-2,4-dione (PubChem CID 156873606) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-[(E)-pent-2-enyl]oxetane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-pent-2-enyl]oxetane-2,4-dione
PubChem CID156873606
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-[(E)-pent-2-enyl]oxetane-2,4-dione
SMILESCC/C=C/CC1C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-2-3-4-5-6-7(9)11-8(6)10/h3-4,6H,2,5H2,1H3/b4-3+
InChIKeyKTHMMCQSDOGURL-ONEGZZNKSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pent-2-enyl]oxetane-2,4-dione?
The IUPAC name of 3-[(E)-pent-2-enyl]oxetane-2,4-dione (CID 156873606) is 3-[(E)-pent-2-enyl]oxetane-2,4-dione.
What is the SMILES notation for 3-[(E)-pent-2-enyl]oxetane-2,4-dione?
The canonical SMILES for 3-[(E)-pent-2-enyl]oxetane-2,4-dione is CC/C=C/CC1C(=O)OC1=O.
What is the InChIKey of 3-[(E)-pent-2-enyl]oxetane-2,4-dione?
The InChIKey is KTHMMCQSDOGURL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-3-4-5-6-7(9)11-8(6)10/h3-4,6H,2,5H2,1H3/b4-3+.
What are the key properties of 3-[(E)-pent-2-enyl]oxetane-2,4-dione?
3-[(E)-pent-2-enyl]oxetane-2,4-dione has a molecular weight of 154.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pent-2-enyl]oxetane-2,4-dione is sourced from PubChem (CID 156873606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).