3-(oxolan-2-yl)but-3-en-2-one

C8H12O2 — CID 14691623

IUPAC3-(oxolan-2-yl)but-3-en-2-one
SMILESC=C(C(C)=O)C1CCCO1
InChIInChI=1S/C8H12O2/c1-6(7(2)9)8-4-3-5-10-8/h8H,1,3-5H2,2H3
InChIKeyGUFCTWCAGFCCKI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

About 3-(oxolan-2-yl)but-3-en-2-one

3-(oxolan-2-yl)but-3-en-2-one (PubChem CID 14691623) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-(oxolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-(oxolan-2-yl)but-3-en-2-one
PubChem CID14691623
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-(oxolan-2-yl)but-3-en-2-one
SMILESC=C(C(C)=O)C1CCCO1
InChIInChI=1S/C8H12O2/c1-6(7(2)9)8-4-3-5-10-8/h8H,1,3-5H2,2H3
InChIKeyGUFCTWCAGFCCKI-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)but-3-en-2-one?
The IUPAC name of 3-(oxolan-2-yl)but-3-en-2-one (CID 14691623) is 3-(oxolan-2-yl)but-3-en-2-one.
What is the SMILES notation for 3-(oxolan-2-yl)but-3-en-2-one?
The canonical SMILES for 3-(oxolan-2-yl)but-3-en-2-one is C=C(C(C)=O)C1CCCO1.
What is the InChIKey of 3-(oxolan-2-yl)but-3-en-2-one?
The InChIKey is GUFCTWCAGFCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(7(2)9)8-4-3-5-10-8/h8H,1,3-5H2,2H3.
What are the key properties of 3-(oxolan-2-yl)but-3-en-2-one?
3-(oxolan-2-yl)but-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 14691623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).