(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C13H16O2 — CID 173487443

IUPAC(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C(C)=C1\OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C13H16O2/c1-3-7(2)12-10-8-4-5-9(6-8)11(10)13(14)15-12/h4-5,8-11H,3,6H2,1-2H3/b12-7-
InChIKeyDZDBTPRKGSJFBN-GHXNOFRVSA-N
MW204.27 g/mol
LogP2.67
Rot. Bonds1

About (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 173487443) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID173487443
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC/C(C)=C1\OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C13H16O2/c1-3-7(2)12-10-8-4-5-9(6-8)11(10)13(14)15-12/h4-5,8-11H,3,6H2,1-2H3/b12-7-
InChIKeyDZDBTPRKGSJFBN-GHXNOFRVSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 173487443) is (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC/C(C)=C1\OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is DZDBTPRKGSJFBN-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-7(2)12-10-8-4-5-9(6-8)11(10)13(14)15-12/h4-5,8-11H,3,6H2,1-2H3/b12-7-.
What are the key properties of (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 173487443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).