1-[(2S)-oxolan-2-yl]but-3-en-1-one

C8H12O2 — CID 90238443

IUPAC1-[(2S)-oxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1CCCO1
InChIInChI=1S/C8H12O2/c1-2-4-7(9)8-5-3-6-10-8/h2,8H,1,3-6H2/t8-/m0/s1
InChIKeyCNCOXWMDGQDSEJ-QMMMGPOBSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds3

About 1-[(2S)-oxolan-2-yl]but-3-en-1-one

1-[(2S)-oxolan-2-yl]but-3-en-1-one (PubChem CID 90238443) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-[(2S)-oxolan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2S)-oxolan-2-yl]but-3-en-1-one
PubChem CID90238443
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-[(2S)-oxolan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@H]1CCCO1
InChIInChI=1S/C8H12O2/c1-2-4-7(9)8-5-3-6-10-8/h2,8H,1,3-6H2/t8-/m0/s1
InChIKeyCNCOXWMDGQDSEJ-QMMMGPOBSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-oxolan-2-yl]but-3-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxolan-2-yl]but-3-en-1-one?
The IUPAC name of 1-[(2S)-oxolan-2-yl]but-3-en-1-one (CID 90238443) is 1-[(2S)-oxolan-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2S)-oxolan-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2S)-oxolan-2-yl]but-3-en-1-one is C=CCC(=O)[C@@H]1CCCO1.
What is the InChIKey of 1-[(2S)-oxolan-2-yl]but-3-en-1-one?
The InChIKey is CNCOXWMDGQDSEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-4-7(9)8-5-3-6-10-8/h2,8H,1,3-6H2/t8-/m0/s1.
What are the key properties of 1-[(2S)-oxolan-2-yl]but-3-en-1-one?
1-[(2S)-oxolan-2-yl]but-3-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxolan-2-yl]but-3-en-1-one is sourced from PubChem (CID 90238443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).