3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

C15H16O2 — CID 25172406

IUPAC3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2
InChIInChI=1S/C15H16O2/c1-15(2)8-12(16)11-7-10-5-3-4-6-13(10)17-14(11)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCFGJIUPJKYAGEI-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.26
Rot. Bonds

About 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 25172406) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID25172406
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2
InChIInChI=1S/C15H16O2/c1-15(2)8-12(16)11-7-10-5-3-4-6-13(10)17-14(11)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCFGJIUPJKYAGEI-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 25172406) is 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2.
What is the InChIKey of 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is CFGJIUPJKYAGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2)8-12(16)11-7-10-5-3-4-6-13(10)17-14(11)9-15/h3-6H,7-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 228.29 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 25172406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).