5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol

C9H10O3 — CID 141197302

IUPAC5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
SMILESCC(C)c1ccc(O)c2ooc12
InChIInChI=1S/C9H10O3/c1-5(2)6-3-4-7(10)9-8(6)11-12-9/h3-5,10H,1-2H3
InChIKeyVWALREFPQRVQJG-UHFFFAOYSA-N
MW166.18 g/mol
LogP2.85
Rot. Bonds1

About 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol

5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol (PubChem CID 141197302) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
PubChem CID141197302
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol
SMILESCC(C)c1ccc(O)c2ooc12
InChIInChI=1S/C9H10O3/c1-5(2)6-3-4-7(10)9-8(6)11-12-9/h3-5,10H,1-2H3
InChIKeyVWALREFPQRVQJG-UHFFFAOYSA-N
XLogP2.85
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The IUPAC name of 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol (CID 141197302) is 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol.
What is the SMILES notation for 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The canonical SMILES for 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol is CC(C)c1ccc(O)c2ooc12.
What is the InChIKey of 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
The InChIKey is VWALREFPQRVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5(2)6-3-4-7(10)9-8(6)11-12-9/h3-5,10H,1-2H3.
What are the key properties of 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol?
5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol has a molecular weight of 166.18 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-ol is sourced from PubChem (CID 141197302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).