6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one

C13H16O2 — CID 5247811

IUPAC6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
SMILESC=CC1CC2C(=O)OC3CCC(=C)C1C32
InChIInChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2
InChIKeyCVVSYEITUYNSJA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.32
Rot. Bonds1

About 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one

6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one (PubChem CID 5247811) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one.

Molecular Properties

Compound Name6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
PubChem CID5247811
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
SMILESC=CC1CC2C(=O)OC3CCC(=C)C1C32
InChIInChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2
InChIKeyCVVSYEITUYNSJA-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
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CID 72785401
(5R,6R)-5-ethenyl-6-methyloxan-2-one
CID 11320973
(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 102158850
(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 126970387
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CID 135041010
8-ethenyl-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-2-carboxylic acid
CID 71435171
(1S,5R)-6-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
CID 131857123
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
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CID 51014182

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The IUPAC name of 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one (CID 5247811) is 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one.
What is the SMILES notation for 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The canonical SMILES for 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one is C=CC1CC2C(=O)OC3CCC(=C)C1C32.
What is the InChIKey of 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
The InChIKey is CVVSYEITUYNSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-8-6-9-12-10(15-13(9)14)5-4-7(2)11(8)12/h3,8-12H,1-2,4-6H2.
What are the key properties of 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one?
6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one is sourced from PubChem (CID 5247811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).