(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene

C9H12O — CID 89195265

IUPAC(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESCCC1=C[C@@H]2C=C[C@H](C1)O2
InChIInChI=1S/C9H12O/c1-2-7-5-8-3-4-9(6-7)10-8/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1
InChIKeyRZKYFLMLCYPWFP-DTWKUNHWSA-N
MW136.19 g/mol
LogP2.05
Rot. Bonds1

About (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene

(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene (PubChem CID 89195265) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene.

Molecular Properties

Compound Name(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
PubChem CID89195265
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESCCC1=C[C@@H]2C=C[C@H](C1)O2
InChIInChI=1S/C9H12O/c1-2-7-5-8-3-4-9(6-7)10-8/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1
InChIKeyRZKYFLMLCYPWFP-DTWKUNHWSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.05
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 (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The IUPAC name of (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene (CID 89195265) is (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene.
What is the SMILES notation for (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The canonical SMILES for (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene is CCC1=C[C@@H]2C=C[C@H](C1)O2.
What is the InChIKey of (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The InChIKey is RZKYFLMLCYPWFP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O/c1-2-7-5-8-3-4-9(6-7)10-8/h3-5,8-9H,2,6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene has a molecular weight of 136.19 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene is sourced from PubChem (CID 89195265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).