4-methyloxetan-2-one;oxetan-2-one

C7H10O4 — CID 22715627

IUPAC4-methyloxetan-2-one;oxetan-2-one
SMILESCC1CC(=O)O1.O=C1CCO1
InChIInChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;4-3-1-2-5-3/h3H,2H2,1H3;1-2H2
InChIKeySBBFDNFGDQHULF-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.26
Rot. Bonds

About 4-methyloxetan-2-one;oxetan-2-one

4-methyloxetan-2-one;oxetan-2-one (PubChem CID 22715627) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-methyloxetan-2-one;oxetan-2-one.

Molecular Properties

Compound Name4-methyloxetan-2-one;oxetan-2-one
PubChem CID22715627
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-methyloxetan-2-one;oxetan-2-one
SMILESCC1CC(=O)O1.O=C1CCO1
InChIInChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;4-3-1-2-5-3/h3H,2H2,1H3;1-2H2
InChIKeySBBFDNFGDQHULF-UHFFFAOYSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyloxetan-2-one;oxetan-2-one?
The IUPAC name of 4-methyloxetan-2-one;oxetan-2-one (CID 22715627) is 4-methyloxetan-2-one;oxetan-2-one.
What is the SMILES notation for 4-methyloxetan-2-one;oxetan-2-one?
The canonical SMILES for 4-methyloxetan-2-one;oxetan-2-one is CC1CC(=O)O1.O=C1CCO1.
What is the InChIKey of 4-methyloxetan-2-one;oxetan-2-one?
The InChIKey is SBBFDNFGDQHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;4-3-1-2-5-3/h3H,2H2,1H3;1-2H2.
What are the key properties of 4-methyloxetan-2-one;oxetan-2-one?
4-methyloxetan-2-one;oxetan-2-one has a molecular weight of 158.15 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxetan-2-one;oxetan-2-one is sourced from PubChem (CID 22715627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).