1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone

C10H12O2 — CID 539222

IUPAC1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone
SMILESCC(=O)C1(C)OC2C=CC3C2C31
InChIInChI=1S/C10H12O2/c1-5(11)10(2)9-6-3-4-7(12-10)8(6)9/h3-4,6-9H,1-2H3
InChIKeyMXHPTABJXJXKEV-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.16
Rot. Bonds1

About 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone

1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone (PubChem CID 539222) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone
PubChem CID539222
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone
SMILESCC(=O)C1(C)OC2C=CC3C2C31
InChIInChI=1S/C10H12O2/c1-5(11)10(2)9-6-3-4-7(12-10)8(6)9/h3-4,6-9H,1-2H3
InChIKeyMXHPTABJXJXKEV-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone?
The IUPAC name of 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone (CID 539222) is 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone?
The canonical SMILES for 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone is CC(=O)C1(C)OC2C=CC3C2C31.
What is the InChIKey of 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone?
The InChIKey is MXHPTABJXJXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-5(11)10(2)9-6-3-4-7(12-10)8(6)9/h3-4,6-9H,1-2H3.
What are the key properties of 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone?
1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone has a molecular weight of 164.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-oxatricyclo[3.3.0.02,8]oct-6-en-3-yl)ethanone is sourced from PubChem (CID 539222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).