13-oxabicyclo[10.1.0]trideca-1,3-diene

C12H18O — CID 53422649

IUPAC13-oxabicyclo[10.1.0]trideca-1,3-diene
SMILESC1=CCCCCCCCC2OC2=C1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2
InChIKeyAPOHERQVXMYBFG-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.57
Rot. Bonds

About 13-oxabicyclo[10.1.0]trideca-1,3-diene

13-oxabicyclo[10.1.0]trideca-1,3-diene (PubChem CID 53422649) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 13-oxabicyclo[10.1.0]trideca-1,3-diene.

Molecular Properties

Compound Name13-oxabicyclo[10.1.0]trideca-1,3-diene
PubChem CID53422649
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name13-oxabicyclo[10.1.0]trideca-1,3-diene
SMILESC1=CCCCCCCCC2OC2=C1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2
InChIKeyAPOHERQVXMYBFG-UHFFFAOYSA-N
XLogP3.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-oxabicyclo[10.1.0]trideca-1,3-diene?
The IUPAC name of 13-oxabicyclo[10.1.0]trideca-1,3-diene (CID 53422649) is 13-oxabicyclo[10.1.0]trideca-1,3-diene.
What is the SMILES notation for 13-oxabicyclo[10.1.0]trideca-1,3-diene?
The canonical SMILES for 13-oxabicyclo[10.1.0]trideca-1,3-diene is C1=CCCCCCCCC2OC2=C1.
What is the InChIKey of 13-oxabicyclo[10.1.0]trideca-1,3-diene?
The InChIKey is APOHERQVXMYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2.
What are the key properties of 13-oxabicyclo[10.1.0]trideca-1,3-diene?
13-oxabicyclo[10.1.0]trideca-1,3-diene has a molecular weight of 178.28 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxabicyclo[10.1.0]trideca-1,3-diene is sourced from PubChem (CID 53422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).