3,3-dihydroxycyclobutan-1-one

C4H6O3 — CID 151007569

IUPAC3,3-dihydroxycyclobutan-1-one
SMILESO=C1CC(O)(O)C1
InChIInChI=1S/C4H6O3/c5-3-1-4(6,7)2-3/h6-7H,1-2H2
InChIKeyLVKLEYXOACOQNU-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.97
Rot. Bonds

About 3,3-dihydroxycyclobutan-1-one

3,3-dihydroxycyclobutan-1-one (PubChem CID 151007569) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 3,3-dihydroxycyclobutan-1-one.

Molecular Properties

Compound Name3,3-dihydroxycyclobutan-1-one
PubChem CID151007569
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name3,3-dihydroxycyclobutan-1-one
SMILESO=C1CC(O)(O)C1
InChIInChI=1S/C4H6O3/c5-3-1-4(6,7)2-3/h6-7H,1-2H2
InChIKeyLVKLEYXOACOQNU-UHFFFAOYSA-N
XLogP-0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxycyclobutan-1-one?
The IUPAC name of 3,3-dihydroxycyclobutan-1-one (CID 151007569) is 3,3-dihydroxycyclobutan-1-one.
What is the SMILES notation for 3,3-dihydroxycyclobutan-1-one?
The canonical SMILES for 3,3-dihydroxycyclobutan-1-one is O=C1CC(O)(O)C1.
What is the InChIKey of 3,3-dihydroxycyclobutan-1-one?
The InChIKey is LVKLEYXOACOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c5-3-1-4(6,7)2-3/h6-7H,1-2H2.
What are the key properties of 3,3-dihydroxycyclobutan-1-one?
3,3-dihydroxycyclobutan-1-one has a molecular weight of 102.09 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxycyclobutan-1-one is sourced from PubChem (CID 151007569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).