3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

C13H16O2 — CID 134965005

IUPAC3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESC=CCC1CC2CC3C=CC(=O)C2(C1)O3
InChIInChI=1S/C13H16O2/c1-2-3-9-6-10-7-11-4-5-12(14)13(10,8-9)15-11/h2,4-5,9-11H,1,3,6-8H2
InChIKeyUAVBSWKUJYOGSC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.26
Rot. Bonds2

About 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 134965005) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID134965005
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESC=CCC1CC2CC3C=CC(=O)C2(C1)O3
InChIInChI=1S/C13H16O2/c1-2-3-9-6-10-7-11-4-5-12(14)13(10,8-9)15-11/h2,4-5,9-11H,1,3,6-8H2
InChIKeyUAVBSWKUJYOGSC-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.26
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 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (CID 134965005) is 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is C=CCC1CC2CC3C=CC(=O)C2(C1)O3.
What is the InChIKey of 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is UAVBSWKUJYOGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-9-6-10-7-11-4-5-12(14)13(10,8-9)15-11/h2,4-5,9-11H,1,3,6-8H2.
What are the key properties of 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 204.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 134965005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).