5,8-ditert-butyl-2,3-dihydrophenalen-1-one

C21H26O — CID 101144956

IUPAC5,8-ditert-butyl-2,3-dihydrophenalen-1-one
SMILESCC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)C(=O)CC2
InChIInChI=1S/C21H26O/c1-20(2,3)15-9-13-7-8-18(22)17-12-16(21(4,5)6)11-14(10-15)19(13)17/h9-12H,7-8H2,1-6H3
InChIKeyCDSFGHUXNRVRKP-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.56
Rot. Bonds

About 5,8-ditert-butyl-2,3-dihydrophenalen-1-one

5,8-ditert-butyl-2,3-dihydrophenalen-1-one (PubChem CID 101144956) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 5,8-ditert-butyl-2,3-dihydrophenalen-1-one.

Molecular Properties

Compound Name5,8-ditert-butyl-2,3-dihydrophenalen-1-one
PubChem CID101144956
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name5,8-ditert-butyl-2,3-dihydrophenalen-1-one
SMILESCC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)C(=O)CC2
InChIInChI=1S/C21H26O/c1-20(2,3)15-9-13-7-8-18(22)17-12-16(21(4,5)6)11-14(10-15)19(13)17/h9-12H,7-8H2,1-6H3
InChIKeyCDSFGHUXNRVRKP-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,8-ditert-butyl-2,3-dihydrophenalen-1-one?
The IUPAC name of 5,8-ditert-butyl-2,3-dihydrophenalen-1-one (CID 101144956) is 5,8-ditert-butyl-2,3-dihydrophenalen-1-one.
What is the SMILES notation for 5,8-ditert-butyl-2,3-dihydrophenalen-1-one?
The canonical SMILES for 5,8-ditert-butyl-2,3-dihydrophenalen-1-one is CC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)C(=O)CC2.
What is the InChIKey of 5,8-ditert-butyl-2,3-dihydrophenalen-1-one?
The InChIKey is CDSFGHUXNRVRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-20(2,3)15-9-13-7-8-18(22)17-12-16(21(4,5)6)11-14(10-15)19(13)17/h9-12H,7-8H2,1-6H3.
What are the key properties of 5,8-ditert-butyl-2,3-dihydrophenalen-1-one?
5,8-ditert-butyl-2,3-dihydrophenalen-1-one has a molecular weight of 294.44 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-ditert-butyl-2,3-dihydrophenalen-1-one is sourced from PubChem (CID 101144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).