oxan-2-one;oxetan-2-one;oxolan-2-one

C12H18O6 — CID 161330986

IUPACoxan-2-one;oxetan-2-one;oxolan-2-one
SMILESO=C1CCCCO1.O=C1CCCO1.O=C1CCO1
InChIInChI=1S/C5H8O2.C4H6O2.C3H4O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4-3-1-2-5-3/h1-4H2;1-3H2;1-2H2
InChIKeyVLKJEPOPGDKKIR-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.97
Rot. Bonds

About oxan-2-one;oxetan-2-one;oxolan-2-one

oxan-2-one;oxetan-2-one;oxolan-2-one (PubChem CID 161330986) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is oxan-2-one;oxetan-2-one;oxolan-2-one.

Molecular Properties

Compound Nameoxan-2-one;oxetan-2-one;oxolan-2-one
PubChem CID161330986
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameoxan-2-one;oxetan-2-one;oxolan-2-one
SMILESO=C1CCCCO1.O=C1CCCO1.O=C1CCO1
InChIInChI=1S/C5H8O2.C4H6O2.C3H4O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4-3-1-2-5-3/h1-4H2;1-3H2;1-2H2
InChIKeyVLKJEPOPGDKKIR-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-one;oxetan-2-one;oxolan-2-one?
The IUPAC name of oxan-2-one;oxetan-2-one;oxolan-2-one (CID 161330986) is oxan-2-one;oxetan-2-one;oxolan-2-one.
What is the SMILES notation for oxan-2-one;oxetan-2-one;oxolan-2-one?
The canonical SMILES for oxan-2-one;oxetan-2-one;oxolan-2-one is O=C1CCCCO1.O=C1CCCO1.O=C1CCO1.
What is the InChIKey of oxan-2-one;oxetan-2-one;oxolan-2-one?
The InChIKey is VLKJEPOPGDKKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2.C3H4O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4-3-1-2-5-3/h1-4H2;1-3H2;1-2H2.
What are the key properties of oxan-2-one;oxetan-2-one;oxolan-2-one?
oxan-2-one;oxetan-2-one;oxolan-2-one has a molecular weight of 258.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-one;oxetan-2-one;oxolan-2-one is sourced from PubChem (CID 161330986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).