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

C14H16O3 — CID 13310305

IUPAC9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C14H16O3/c1-8-13-9(15)4-2-6-11(13)17-12-7-3-5-10(16)14(8)12/h8H,2-7H2,1H3
InChIKeyAEXCKYPXIPVBOE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.67
Rot. Bonds

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

9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 13310305) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID13310305
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C14H16O3/c1-8-13-9(15)4-2-6-11(13)17-12-7-3-5-10(16)14(8)12/h8H,2-7H2,1H3
InChIKeyAEXCKYPXIPVBOE-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 13310305) is 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is AEXCKYPXIPVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-13-9(15)4-2-6-11(13)17-12-7-3-5-10(16)14(8)12/h8H,2-7H2,1H3.
What are the key properties of 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 232.28 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 13310305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).