3-methyl-4-methylideneoxetan-2-one

C5H6O2 — CID 15131330

IUPAC3-methyl-4-methylideneoxetan-2-one
SMILESC=C1OC(=O)C1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h3H,2H2,1H3
InChIKeyWHFAYVVBHHHGQZ-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.69
Rot. Bonds

About 3-methyl-4-methylideneoxetan-2-one

3-methyl-4-methylideneoxetan-2-one (PubChem CID 15131330) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 3-methyl-4-methylideneoxetan-2-one.

Molecular Properties

Compound Name3-methyl-4-methylideneoxetan-2-one
PubChem CID15131330
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name3-methyl-4-methylideneoxetan-2-one
SMILESC=C1OC(=O)C1C
InChIInChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h3H,2H2,1H3
InChIKeyWHFAYVVBHHHGQZ-UHFFFAOYSA-N
XLogP0.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.69
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 3-methyl-4-methylideneoxetan-2-one?
The IUPAC name of 3-methyl-4-methylideneoxetan-2-one (CID 15131330) is 3-methyl-4-methylideneoxetan-2-one.
What is the SMILES notation for 3-methyl-4-methylideneoxetan-2-one?
The canonical SMILES for 3-methyl-4-methylideneoxetan-2-one is C=C1OC(=O)C1C.
What is the InChIKey of 3-methyl-4-methylideneoxetan-2-one?
The InChIKey is WHFAYVVBHHHGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-3-4(2)7-5(3)6/h3H,2H2,1H3.
What are the key properties of 3-methyl-4-methylideneoxetan-2-one?
3-methyl-4-methylideneoxetan-2-one has a molecular weight of 98.10 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylideneoxetan-2-one is sourced from PubChem (CID 15131330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).