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

C20H28O3 — CID 623556

IUPAC3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H28O3/c1-6-7-12-17-13(21)8-19(2,3)10-15(17)23-16-11-20(4,5)9-14(22)18(12)16/h12H,6-11H2,1-5H3
InChIKeyWZHFRQDUQATTJI-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.72
Rot. Bonds2

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

3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 623556) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID623556
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H28O3/c1-6-7-12-17-13(21)8-19(2,3)10-15(17)23-16-11-20(4,5)9-14(22)18(12)16/h12H,6-11H2,1-5H3
InChIKeyWZHFRQDUQATTJI-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 623556) is 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is WZHFRQDUQATTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-7-12-17-13(21)8-19(2,3)10-15(17)23-16-11-20(4,5)9-14(22)18(12)16/h12H,6-11H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 316.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-propyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 623556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).