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

C14H16O3 — CID 102389158

IUPAC(8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCC(=O)OC1=C2CCCC23C=CC(O3)C(C)=C1
InChIInChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyMQYOTCURPCLOIO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.64
Rot. Bonds1

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

(8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (PubChem CID 102389158) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.

Molecular Properties

Compound Name(8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
PubChem CID102389158
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate
SMILESCC(=O)OC1=C2CCCC23C=CC(O3)C(C)=C1
InChIInChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyMQYOTCURPCLOIO-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.64
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-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The IUPAC name of (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate (CID 102389158) is (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate.
What is the SMILES notation for (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The canonical SMILES for (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is CC(=O)OC1=C2CCCC23C=CC(O3)C(C)=C1.
What is the InChIKey of (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
The InChIKey is MQYOTCURPCLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3.
What are the key properties of (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate?
(8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl) acetate is sourced from PubChem (CID 102389158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).