5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol

C16H16O3 — CID 67782768

IUPAC5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol
SMILESCc1cc2c(C)cc1oc2=O.Cc1ccccc1O
InChIInChI=1S/C9H8O2.C7H8O/c1-5-4-8-6(2)3-7(5)9(10)11-8;1-6-4-2-3-5-7(6)8/h3-4H,1-2H3;2-5,8H,1H3
InChIKeySWNUAWQFADXSBL-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.55
Rot. Bonds

About 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol

5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol (PubChem CID 67782768) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol.

Molecular Properties

Compound Name5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol
PubChem CID67782768
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol
SMILESCc1cc2c(C)cc1oc2=O.Cc1ccccc1O
InChIInChI=1S/C9H8O2.C7H8O/c1-5-4-8-6(2)3-7(5)9(10)11-8;1-6-4-2-3-5-7(6)8/h3-4H,1-2H3;2-5,8H,1H3
InChIKeySWNUAWQFADXSBL-UHFFFAOYSA-N
XLogP3.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol?
The IUPAC name of 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol (CID 67782768) is 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol.
What is the SMILES notation for 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol?
The canonical SMILES for 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol is Cc1cc2c(C)cc1oc2=O.Cc1ccccc1O.
What is the InChIKey of 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol?
The InChIKey is SWNUAWQFADXSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C7H8O/c1-5-4-8-6(2)3-7(5)9(10)11-8;1-6-4-2-3-5-7(6)8/h3-4H,1-2H3;2-5,8H,1H3.
What are the key properties of 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol?
5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol has a molecular weight of 256.30 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-trien-3-one;2-methylphenol is sourced from PubChem (CID 67782768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).