12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene

C13H16O — CID 143676827

IUPAC12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene
SMILESCC1CCC2=CC=C3OCCC3=C1C2
InChIInChI=1S/C13H16O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(9)8-10/h4-5,9H,2-3,6-8H2,1H3
InChIKeyKPMBISQMCNTFCF-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.35
Rot. Bonds

About 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene

12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene (PubChem CID 143676827) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene.

Molecular Properties

Compound Name12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene
PubChem CID143676827
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene
SMILESCC1CCC2=CC=C3OCCC3=C1C2
InChIInChI=1S/C13H16O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(9)8-10/h4-5,9H,2-3,6-8H2,1H3
InChIKeyKPMBISQMCNTFCF-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene?
The IUPAC name of 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene (CID 143676827) is 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene.
What is the SMILES notation for 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene?
The canonical SMILES for 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene is CC1CCC2=CC=C3OCCC3=C1C2.
What is the InChIKey of 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene?
The InChIKey is KPMBISQMCNTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(9)8-10/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene?
12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene has a molecular weight of 188.27 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-oxatricyclo[7.3.1.02,6]trideca-1,6,8-triene is sourced from PubChem (CID 143676827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).