3-[(Z)-but-1-enyl]oxetane-2,4-dione

C7H8O3 — CID 156873559

IUPAC3-[(Z)-but-1-enyl]oxetane-2,4-dione
SMILESCC/C=C\C1C(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-2-3-4-5-6(8)10-7(5)9/h3-5H,2H2,1H3/b4-3-
InChIKeyXOTMZYJYJLWPKI-ARJAWSKDSA-N
MW140.14 g/mol
LogP0.65
Rot. Bonds2

About 3-[(Z)-but-1-enyl]oxetane-2,4-dione

3-[(Z)-but-1-enyl]oxetane-2,4-dione (PubChem CID 156873559) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]oxetane-2,4-dione.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]oxetane-2,4-dione
PubChem CID156873559
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-[(Z)-but-1-enyl]oxetane-2,4-dione
SMILESCC/C=C\C1C(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-2-3-4-5-6(8)10-7(5)9/h3-5H,2H2,1H3/b4-3-
InChIKeyXOTMZYJYJLWPKI-ARJAWSKDSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.65
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'}

Analyze 3-[(Z)-but-1-enyl]oxetane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Pentenoic acid, 2-methyl-, methyl ester, (E)-
CID 534972
3-Pentenoic acid, 3-methyl-, methyl ester
CID 5362834
methyl (Z)-2-methylpent-3-enoate
CID 13161276
(4E)-4-ethylidene-3-methyl-2-oxetanone
CID 18720715
3-(1-Fluoroprop-1-enyl)oxetane-2,4-dione
CID 174971489
(3R,4Z)-4-ethylidene-3-methyloxetan-2-one
CID 11205729
(3S,4Z)-4-ethylidene-3-methyloxetan-2-one
CID 11240452
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
(4Z)-4-ethylidene-3-methyloxetan-2-one
CID 12466067
4-Ethylidene-3-methyloxetan-2-one
CID 53729313
Dimethyl 2-prop-1-enylpropanedioate
CID 54437275
Dimethyl pent-2-enedicarboxylate
CID 57177019

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?
The IUPAC name of 3-[(Z)-but-1-enyl]oxetane-2,4-dione (CID 156873559) is 3-[(Z)-but-1-enyl]oxetane-2,4-dione.
What is the SMILES notation for 3-[(Z)-but-1-enyl]oxetane-2,4-dione?
The canonical SMILES for 3-[(Z)-but-1-enyl]oxetane-2,4-dione is CC/C=C\C1C(=O)OC1=O.
What is the InChIKey of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?
The InChIKey is XOTMZYJYJLWPKI-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-3-4-5-6(8)10-7(5)9/h3-5H,2H2,1H3/b4-3-.
What are the key properties of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?
3-[(Z)-but-1-enyl]oxetane-2,4-dione has a molecular weight of 140.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]oxetane-2,4-dione is sourced from PubChem (CID 156873559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).