3,6-dimethyloxan-2-olate

C7H13O2- — CID 176585220

IUPAC3,6-dimethyloxan-2-olate
SMILESCC1CCC(C)C([O-])O1
InChIInChI=1S/C7H13O2/c1-5-3-4-6(2)9-7(5)8/h5-7H,3-4H2,1-2H3/q-1
InChIKeyGSFLAOYFURMETI-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.51
Rot. Bonds

About 3,6-dimethyloxan-2-olate

3,6-dimethyloxan-2-olate (PubChem CID 176585220) has the molecular formula C7H13O2- and a molecular weight of 129.18 g/mol. Its IUPAC name is 3,6-dimethyloxan-2-olate.

Molecular Properties

Compound Name3,6-dimethyloxan-2-olate
PubChem CID176585220
Molecular FormulaC7H13O2-
Molecular Weight129.18 g/mol
Exact Mass129.09
IUPAC Name3,6-dimethyloxan-2-olate
SMILESCC1CCC(C)C([O-])O1
InChIInChI=1S/C7H13O2/c1-5-3-4-6(2)9-7(5)8/h5-7H,3-4H2,1-2H3/q-1
InChIKeyGSFLAOYFURMETI-UHFFFAOYSA-N
XLogP0.51
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyloxan-2-olate?
The IUPAC name of 3,6-dimethyloxan-2-olate (CID 176585220) is 3,6-dimethyloxan-2-olate.
What is the SMILES notation for 3,6-dimethyloxan-2-olate?
The canonical SMILES for 3,6-dimethyloxan-2-olate is CC1CCC(C)C([O-])O1.
What is the InChIKey of 3,6-dimethyloxan-2-olate?
The InChIKey is GSFLAOYFURMETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2/c1-5-3-4-6(2)9-7(5)8/h5-7H,3-4H2,1-2H3/q-1.
What are the key properties of 3,6-dimethyloxan-2-olate?
3,6-dimethyloxan-2-olate has a molecular weight of 129.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyloxan-2-olate is sourced from PubChem (CID 176585220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).