(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene

C12H16O — CID 178078802

IUPAC(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene
SMILESC1=C\C/C=C\CC2OC2C/C=C\C/1
InChIInChI=1S/C12H16O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h1-2,5-8,11-12H,3-4,9-10H2/b2-1-,7-5-,8-6-
InChIKeyCVPWRRIFZRIVLE-UAOXYDSYSA-N
MW176.26 g/mol
LogP3.00
Rot. Bonds

About (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene

(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene (PubChem CID 178078802) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene.

Molecular Properties

Compound Name(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene
PubChem CID178078802
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene
SMILESC1=C\C/C=C\CC2OC2C/C=C\C/1
InChIInChI=1S/C12H16O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h1-2,5-8,11-12H,3-4,9-10H2/b2-1-,7-5-,8-6-
InChIKeyCVPWRRIFZRIVLE-UAOXYDSYSA-N
XLogP3.00
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene?
The IUPAC name of (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene (CID 178078802) is (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene.
What is the SMILES notation for (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene?
The canonical SMILES for (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene is C1=C\C/C=C\CC2OC2C/C=C\C/1.
What is the InChIKey of (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene?
The InChIKey is CVPWRRIFZRIVLE-UAOXYDSYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h1-2,5-8,11-12H,3-4,9-10H2/b2-1-,7-5-,8-6-.
What are the key properties of (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene?
(3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene has a molecular weight of 176.26 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z)-13-oxabicyclo[10.1.0]trideca-3,6,9-triene is sourced from PubChem (CID 178078802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).