9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C21H30O3 — CID 2137775

IUPAC9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H30O3/c1-6-7-8-13-18-14(22)9-20(2,3)11-16(18)24-17-12-21(4,5)10-15(23)19(13)17/h13H,6-12H2,1-5H3
InChIKeyHUHYQGVMQFVOLV-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.11
Rot. Bonds3

About 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 2137775) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID2137775
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H30O3/c1-6-7-8-13-18-14(22)9-20(2,3)11-16(18)24-17-12-21(4,5)10-15(23)19(13)17/h13H,6-12H2,1-5H3
InChIKeyHUHYQGVMQFVOLV-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 2137775) is 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is HUHYQGVMQFVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-6-7-8-13-18-14(22)9-20(2,3)11-16(18)24-17-12-21(4,5)10-15(23)19(13)17/h13H,6-12H2,1-5H3.
What are the key properties of 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 330.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2137775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).