2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one

C33H48O — CID 90054682

IUPAC2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C(=O)c1cc(C(C)(CC)CCCC(C)C)ccc1-2
InChIInChI=1S/C33H48O/c1-9-32(7,19-11-13-23(3)4)25-15-17-27-28-18-16-26(22-30(28)31(34)29(27)21-25)33(8,10-2)20-12-14-24(5)6/h15-18,21-24H,9-14,19-20H2,1-8H3
InChIKeyKRQGAPABEZKUIM-UHFFFAOYSA-N
MW460.75 g/mol
LogP9.89
Rot. Bonds12

About 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one

2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one (PubChem CID 90054682) has the molecular formula C33H48O and a molecular weight of 460.75 g/mol. Its IUPAC name is 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one.

Molecular Properties

Compound Name2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one
PubChem CID90054682
Molecular FormulaC33H48O
Molecular Weight460.75 g/mol
Exact Mass460.37
IUPAC Name2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C(=O)c1cc(C(C)(CC)CCCC(C)C)ccc1-2
InChIInChI=1S/C33H48O/c1-9-32(7,19-11-13-23(3)4)25-15-17-27-28-18-16-26(22-30(28)31(34)29(27)21-25)33(8,10-2)20-12-14-24(5)6/h15-18,21-24H,9-14,19-20H2,1-8H3
InChIKeyKRQGAPABEZKUIM-UHFFFAOYSA-N
XLogP9.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one?
The IUPAC name of 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one (CID 90054682) is 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one.
What is the SMILES notation for 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one?
The canonical SMILES for 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one is CCC(C)(CCCC(C)C)c1ccc2c(c1)C(=O)c1cc(C(C)(CC)CCCC(C)C)ccc1-2.
What is the InChIKey of 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one?
The InChIKey is KRQGAPABEZKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O/c1-9-32(7,19-11-13-23(3)4)25-15-17-27-28-18-16-26(22-30(28)31(34)29(27)21-25)33(8,10-2)20-12-14-24(5)6/h15-18,21-24H,9-14,19-20H2,1-8H3.
What are the key properties of 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one?
2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one has a molecular weight of 460.75 g/mol, XLogP of 9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3,7-dimethyloctan-3-yl)fluoren-9-one is sourced from PubChem (CID 90054682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).