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

C17H22O3 — CID 2137779

IUPAC9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H22O3/c1-2-3-6-11-16-12(18)7-4-9-14(16)20-15-10-5-8-13(19)17(11)15/h11H,2-10H2,1H3
InChIKeyJQHBRGLPRVEFMF-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.84
Rot. Bonds3

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

9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 2137779) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID2137779
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H22O3/c1-2-3-6-11-16-12(18)7-4-9-14(16)20-15-10-5-8-13(19)17(11)15/h11H,2-10H2,1H3
InChIKeyJQHBRGLPRVEFMF-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 2137779) is 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is JQHBRGLPRVEFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-3-6-11-16-12(18)7-4-9-14(16)20-15-10-5-8-13(19)17(11)15/h11H,2-10H2,1H3.
What are the key properties of 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 274.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2137779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).