2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one

C19H26O2 — CID 91601310

IUPAC2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1OC2CCC1CC2c1ccccc1
InChIInChI=1S/C19H26O2/c1-4-19(2,3)18(20)17-14-10-11-16(21-17)15(12-14)13-8-6-5-7-9-13/h5-9,14-17H,4,10-12H2,1-3H3
InChIKeyJOTFOPUZFUNUOO-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.34
Rot. Bonds4

About 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one

2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one (PubChem CID 91601310) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one
PubChem CID91601310
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)C1OC2CCC1CC2c1ccccc1
InChIInChI=1S/C19H26O2/c1-4-19(2,3)18(20)17-14-10-11-16(21-17)15(12-14)13-8-6-5-7-9-13/h5-9,14-17H,4,10-12H2,1-3H3
InChIKeyJOTFOPUZFUNUOO-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one (CID 91601310) is 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one is CCC(C)(C)C(=O)C1OC2CCC1CC2c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one?
The InChIKey is JOTFOPUZFUNUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-4-19(2,3)18(20)17-14-10-11-16(21-17)15(12-14)13-8-6-5-7-9-13/h5-9,14-17H,4,10-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one?
2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one has a molecular weight of 286.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(6-phenyl-2-oxabicyclo[2.2.2]octan-3-yl)butan-1-one is sourced from PubChem (CID 91601310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).