2,3-ditert-butylphenalen-1-one

C21H24O — CID 118459958

IUPAC2,3-ditert-butylphenalen-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H24O/c1-20(2,3)17-14-11-7-9-13-10-8-12-15(16(13)14)19(22)18(17)21(4,5)6/h7-12H,1-6H3
InChIKeyJTWIHJARKWRVOT-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.88
Rot. Bonds

About 2,3-ditert-butylphenalen-1-one

2,3-ditert-butylphenalen-1-one (PubChem CID 118459958) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,3-ditert-butylphenalen-1-one.

Molecular Properties

Compound Name2,3-ditert-butylphenalen-1-one
PubChem CID118459958
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name2,3-ditert-butylphenalen-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H24O/c1-20(2,3)17-14-11-7-9-13-10-8-12-15(16(13)14)19(22)18(17)21(4,5)6/h7-12H,1-6H3
InChIKeyJTWIHJARKWRVOT-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylphenalen-1-one?
The IUPAC name of 2,3-ditert-butylphenalen-1-one (CID 118459958) is 2,3-ditert-butylphenalen-1-one.
What is the SMILES notation for 2,3-ditert-butylphenalen-1-one?
The canonical SMILES for 2,3-ditert-butylphenalen-1-one is CC(C)(C)C1=C(C(C)(C)C)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2,3-ditert-butylphenalen-1-one?
The InChIKey is JTWIHJARKWRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-20(2,3)17-14-11-7-9-13-10-8-12-15(16(13)14)19(22)18(17)21(4,5)6/h7-12H,1-6H3.
What are the key properties of 2,3-ditert-butylphenalen-1-one?
2,3-ditert-butylphenalen-1-one has a molecular weight of 292.42 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylphenalen-1-one is sourced from PubChem (CID 118459958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).