5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene

C12H16O — CID 13218113

IUPAC5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCOC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C12H16O/c1-2-13-11-6-5-10-8-3-4-9(7-8)12(10)11/h3-6,8-12H,2,7H2,1H3
InChIKeyFDKIHGZFJWDFTI-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.40
Rot. Bonds2

About 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene

5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 13218113) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID13218113
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCOC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C12H16O/c1-2-13-11-6-5-10-8-3-4-9(7-8)12(10)11/h3-6,8-12H,2,7H2,1H3
InChIKeyFDKIHGZFJWDFTI-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene (CID 13218113) is 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene is CCOC1C=CC2C3C=CC(C3)C12.
What is the InChIKey of 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is FDKIHGZFJWDFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-13-11-6-5-10-8-3-4-9(7-8)12(10)11/h3-6,8-12H,2,7H2,1H3.
What are the key properties of 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 176.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxytricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 13218113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).