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

C16H20O3 — CID 102389164

IUPAC(8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCCC1=C(C)C(OC(C)=O)=C2CCCC23C=CC1O3
InChIInChI=1S/C16H20O3/c1-4-12-10(2)15(18-11(3)17)13-6-5-8-16(13)9-7-14(12)19-16/h7,9,14H,4-6,8H2,1-3H3
InChIKeyOIRWNKZIXRJTFM-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.42
Rot. Bonds2

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

(8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (PubChem CID 102389164) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.

Molecular Properties

Compound Name(8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
PubChem CID102389164
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCCC1=C(C)C(OC(C)=O)=C2CCCC23C=CC1O3
InChIInChI=1S/C16H20O3/c1-4-12-10(2)15(18-11(3)17)13-6-5-8-16(13)9-7-14(12)19-16/h7,9,14H,4-6,8H2,1-3H3
InChIKeyOIRWNKZIXRJTFM-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.42
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-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The IUPAC name of (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (CID 102389164) is (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.
What is the SMILES notation for (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The canonical SMILES for (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is CCC1=C(C)C(OC(C)=O)=C2CCCC23C=CC1O3.
What is the InChIKey of (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The InChIKey is OIRWNKZIXRJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-12-10(2)15(18-11(3)17)13-6-5-8-16(13)9-7-14(12)19-16/h7,9,14H,4-6,8H2,1-3H3.
What are the key properties of (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
(8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate has a molecular weight of 260.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-7-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is sourced from PubChem (CID 102389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).