[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate

C9H14O5 — CID 70630202

IUPAC[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate
SMILESC=CCC(=O)OC1(C(O)CO)CCO1
InChIInChI=1S/C9H14O5/c1-2-3-8(12)14-9(4-5-13-9)7(11)6-10/h2,7,10-11H,1,3-6H2
InChIKeyDFXLLZHOHHGHKM-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.42
Rot. Bonds5

About [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate

[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate (PubChem CID 70630202) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate
PubChem CID70630202
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate
SMILESC=CCC(=O)OC1(C(O)CO)CCO1
InChIInChI=1S/C9H14O5/c1-2-3-8(12)14-9(4-5-13-9)7(11)6-10/h2,7,10-11H,1,3-6H2
InChIKeyDFXLLZHOHHGHKM-UHFFFAOYSA-N
XLogP-0.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate 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

1-(2-prop-2-enoxyoxetan-2-yl)ethane-1,2-diol
CID 68886926
acetic acid;1-(1-hydroxycyclopropyl)ethane-1,2-diol
CID 68668361
[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
CID 23726587
[2-[2-(2-prop-2-enoyloxyoxetan-2-yl)ethyl]oxetan-2-yl] prop-2-enoate
CID 175067757
[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
CID 141413960
azane;prop-2-enyl but-3-enoate
CID 88514758
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
CID 57416202
oxirane;prop-2-en-1-ol;hydrate
CID 175380970
(213C)pent-4-en-2-one
CID 173180315
2-prop-2-enyl-2-(2-prop-2-enyloxetan-2-yl)oxyoxetane
CID 23118642
1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
CID 140568539
1-(2-methyloxetan-2-yl)propan-2-yl prop-2-enoate
CID 141251975

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate?
The IUPAC name of [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate (CID 70630202) is [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate?
The canonical SMILES for [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate is C=CCC(=O)OC1(C(O)CO)CCO1.
What is the InChIKey of [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate?
The InChIKey is DFXLLZHOHHGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-3-8(12)14-9(4-5-13-9)7(11)6-10/h2,7,10-11H,1,3-6H2.
What are the key properties of [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate?
[2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate has a molecular weight of 202.21 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)oxetan-2-yl] but-3-enoate is sourced from PubChem (CID 70630202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).