(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate

C15H18O3 — CID 102389159

IUPAC(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCCC1=CC(OC(C)=O)=C2CCCC23C=CC1O3
InChIInChI=1S/C15H18O3/c1-3-11-9-14(17-10(2)16)12-5-4-7-15(12)8-6-13(11)18-15/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyICQDCIJXRGGGAR-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.03
Rot. Bonds2

About (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate

(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (PubChem CID 102389159) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.

Molecular Properties

Compound Name(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
PubChem CID102389159
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCCC1=CC(OC(C)=O)=C2CCCC23C=CC1O3
InChIInChI=1S/C15H18O3/c1-3-11-9-14(17-10(2)16)12-5-4-7-15(12)8-6-13(11)18-15/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyICQDCIJXRGGGAR-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The IUPAC name of (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (CID 102389159) is (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.
What is the SMILES notation for (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The canonical SMILES for (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is CCC1=CC(OC(C)=O)=C2CCCC23C=CC1O3.
What is the InChIKey of (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The InChIKey is ICQDCIJXRGGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11-9-14(17-10(2)16)12-5-4-7-15(12)8-6-13(11)18-15/h6,8-9,13H,3-5,7H2,1-2H3.
What are the key properties of (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
(8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate has a molecular weight of 246.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is sourced from PubChem (CID 102389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).