3-methylidene-4-propyloxetan-2-one

C7H10O2 — CID 22403477

IUPAC3-methylidene-4-propyloxetan-2-one
SMILESC=C1C(=O)OC1CCC
InChIInChI=1S/C7H10O2/c1-3-4-6-5(2)7(8)9-6/h6H,2-4H2,1H3
InChIKeyJKNZSBIQCSXFFK-UHFFFAOYSA-N
MW126.16 g/mol
LogP1.27
Rot. Bonds2

About 3-methylidene-4-propyloxetan-2-one

3-methylidene-4-propyloxetan-2-one (PubChem CID 22403477) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-methylidene-4-propyloxetan-2-one.

Molecular Properties

Compound Name3-methylidene-4-propyloxetan-2-one
PubChem CID22403477
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name3-methylidene-4-propyloxetan-2-one
SMILESC=C1C(=O)OC1CCC
InChIInChI=1S/C7H10O2/c1-3-4-6-5(2)7(8)9-6/h6H,2-4H2,1H3
InChIKeyJKNZSBIQCSXFFK-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-propyloxetan-2-one?
The IUPAC name of 3-methylidene-4-propyloxetan-2-one (CID 22403477) is 3-methylidene-4-propyloxetan-2-one.
What is the SMILES notation for 3-methylidene-4-propyloxetan-2-one?
The canonical SMILES for 3-methylidene-4-propyloxetan-2-one is C=C1C(=O)OC1CCC.
What is the InChIKey of 3-methylidene-4-propyloxetan-2-one?
The InChIKey is JKNZSBIQCSXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4-6-5(2)7(8)9-6/h6H,2-4H2,1H3.
What are the key properties of 3-methylidene-4-propyloxetan-2-one?
3-methylidene-4-propyloxetan-2-one has a molecular weight of 126.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-propyloxetan-2-one is sourced from PubChem (CID 22403477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).