4-propan-2-ylideneoxetan-2-one

C6H8O2 — CID 19907510

IUPAC4-propan-2-ylideneoxetan-2-one
SMILESCC(C)=C1CC(=O)O1
InChIInChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3
InChIKeyJDSKDJGRZWVUMP-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.23
Rot. Bonds

About 4-propan-2-ylideneoxetan-2-one

4-propan-2-ylideneoxetan-2-one (PubChem CID 19907510) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-propan-2-ylideneoxetan-2-one.

Molecular Properties

Compound Name4-propan-2-ylideneoxetan-2-one
PubChem CID19907510
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-propan-2-ylideneoxetan-2-one
SMILESCC(C)=C1CC(=O)O1
InChIInChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3
InChIKeyJDSKDJGRZWVUMP-UHFFFAOYSA-N
XLogP1.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylideneoxetan-2-one?
The IUPAC name of 4-propan-2-ylideneoxetan-2-one (CID 19907510) is 4-propan-2-ylideneoxetan-2-one.
What is the SMILES notation for 4-propan-2-ylideneoxetan-2-one?
The canonical SMILES for 4-propan-2-ylideneoxetan-2-one is CC(C)=C1CC(=O)O1.
What is the InChIKey of 4-propan-2-ylideneoxetan-2-one?
The InChIKey is JDSKDJGRZWVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h3H2,1-2H3.
What are the key properties of 4-propan-2-ylideneoxetan-2-one?
4-propan-2-ylideneoxetan-2-one has a molecular weight of 112.13 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylideneoxetan-2-one is sourced from PubChem (CID 19907510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).