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

C16H20O3 — CID 10682779

IUPAC9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H20O3/c1-9(2)14-15-10(17)5-3-7-12(15)19-13-8-4-6-11(18)16(13)14/h9,14H,3-8H2,1-2H3
InChIKeyXAMUBPFOZPEOOB-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.30
Rot. Bonds1

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

9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 10682779) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID10682779
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H20O3/c1-9(2)14-15-10(17)5-3-7-12(15)19-13-8-4-6-11(18)16(13)14/h9,14H,3-8H2,1-2H3
InChIKeyXAMUBPFOZPEOOB-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
(4R)-2-amino-5-oxo-4-[(2R)-pentan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2385886
9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2871263
4-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 102340389
3-amino-4-propan-2-yl-4,6,7,8-tetrahydroindeno[2,1-d][1,2]oxazol-5-one
CID 2985079
(4R)-2-amino-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874114
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688496
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
2-propan-2-ylcycloheptadecane-1,3-dione
CID 173164440
4-propan-2-yl-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 86037433
2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 10682779) is 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CC(C)C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is XAMUBPFOZPEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-9(2)14-15-10(17)5-3-7-12(15)19-13-8-4-6-11(18)16(13)14/h9,14H,3-8H2,1-2H3.
What are the key properties of 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 260.33 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 10682779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).