4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one

C15H20O2 — CID 78410427

IUPAC4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
SMILESCC1=CCC2=C(C)C(=O)OC(C2)C(C)=CCC1
InChIInChI=1S/C15H20O2/c1-10-5-4-6-11(2)14-9-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyWQSQTKXRQDVOIO-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.69
Rot. Bonds

About 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one

4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one (PubChem CID 78410427) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one.

Molecular Properties

Compound Name4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
PubChem CID78410427
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
SMILESCC1=CCC2=C(C)C(=O)OC(C2)C(C)=CCC1
InChIInChI=1S/C15H20O2/c1-10-5-4-6-11(2)14-9-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyWQSQTKXRQDVOIO-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one with MolForge

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Related Compounds

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CID 101003542
(3E,7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
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(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one?
The IUPAC name of 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one (CID 78410427) is 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one.
What is the SMILES notation for 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one?
The canonical SMILES for 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one is CC1=CCC2=C(C)C(=O)OC(C2)C(C)=CCC1.
What is the InChIKey of 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one?
The InChIKey is WQSQTKXRQDVOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14-9-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3.
What are the key properties of 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one?
4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one has a molecular weight of 232.32 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one is sourced from PubChem (CID 78410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).