4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one

C22H30O3 — CID 71143105

IUPAC4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCC(C)(C)c1ccc(CC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C22H30O3/c1-7-19(2,3)16-10-8-15(9-11-16)14-17(23)22-13-12-21(6,18(24)25-22)20(22,4)5/h8-11H,7,12-14H2,1-6H3
InChIKeyMWYLTFZBOCJDFI-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.61
Rot. Bonds5

About 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 71143105) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID71143105
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCC(C)(C)c1ccc(CC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C22H30O3/c1-7-19(2,3)16-10-8-15(9-11-16)14-17(23)22-13-12-21(6,18(24)25-22)20(22,4)5/h8-11H,7,12-14H2,1-6H3
InChIKeyMWYLTFZBOCJDFI-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 71143105) is 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one is CCC(C)(C)c1ccc(CC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1.
What is the InChIKey of 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is MWYLTFZBOCJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-7-19(2,3)16-10-8-15(9-11-16)14-17(23)22-13-12-21(6,18(24)25-22)20(22,4)5/h8-11H,7,12-14H2,1-6H3.
What are the key properties of 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 342.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-[2-[4-(2-methylbutan-2-yl)phenyl]acetyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71143105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).