oxan-3-olate

C5H9O2- — CID 170746160

IUPACoxan-3-olate
SMILES[O-]C1CCCOC1
InChIInChI=1S/C5H9O2/c6-5-2-1-3-7-4-5/h5H,1-4H2/q-1
InChIKeyKPZOSSBQGZFIOD-UHFFFAOYSA-N
MW101.13 g/mol
LogP-0.47
Rot. Bonds

About oxan-3-olate

oxan-3-olate (PubChem CID 170746160) has the molecular formula C5H9O2- and a molecular weight of 101.13 g/mol. Its IUPAC name is oxan-3-olate.

Molecular Properties

Compound Nameoxan-3-olate
PubChem CID170746160
Molecular FormulaC5H9O2-
Molecular Weight101.13 g/mol
Exact Mass101.06
IUPAC Nameoxan-3-olate
SMILES[O-]C1CCCOC1
InChIInChI=1S/C5H9O2/c6-5-2-1-3-7-4-5/h5H,1-4H2/q-1
InChIKeyKPZOSSBQGZFIOD-UHFFFAOYSA-N
XLogP-0.47
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.13
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze oxan-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-3-olate?
The IUPAC name of oxan-3-olate (CID 170746160) is oxan-3-olate.
What is the SMILES notation for oxan-3-olate?
The canonical SMILES for oxan-3-olate is [O-]C1CCCOC1.
What is the InChIKey of oxan-3-olate?
The InChIKey is KPZOSSBQGZFIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O2/c6-5-2-1-3-7-4-5/h5H,1-4H2/q-1.
What are the key properties of oxan-3-olate?
oxan-3-olate has a molecular weight of 101.13 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-olate is sourced from PubChem (CID 170746160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).