2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione

C13H16O5 — CID 87839104

IUPAC2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
SMILESCC(C)(CO)CO.O=C1OC(=O)c2cccc1c2
InChIInChI=1S/C8H4O3.C5H12O2/c9-7-5-2-1-3-6(4-5)8(10)11-7;1-5(2,3-6)4-7/h1-4H;6-7H,3-4H2,1-2H3
InChIKeyAFBZISPETPJDCO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds2

About 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione

2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione (PubChem CID 87839104) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
PubChem CID87839104
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
SMILESCC(C)(CO)CO.O=C1OC(=O)c2cccc1c2
InChIInChI=1S/C8H4O3.C5H12O2/c9-7-5-2-1-3-6(4-5)8(10)11-7;1-5(2,3-6)4-7/h1-4H;6-7H,3-4H2,1-2H3
InChIKeyAFBZISPETPJDCO-UHFFFAOYSA-N
XLogP0.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione (CID 87839104) is 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione is CC(C)(CO)CO.O=C1OC(=O)c2cccc1c2.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The InChIKey is AFBZISPETPJDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C5H12O2/c9-7-5-2-1-3-6(4-5)8(10)11-7;1-5(2,3-6)4-7/h1-4H;6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione has a molecular weight of 252.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione is sourced from PubChem (CID 87839104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).