3,4-dimethyl-5-prop-2-enylxanthen-9-one

C18H16O2 — CID 59287844

IUPAC3,4-dimethyl-5-prop-2-enylxanthen-9-one
SMILESC=CCc1cccc2c(=O)c3ccc(C)c(C)c3oc12
InChIInChI=1S/C18H16O2/c1-4-6-13-7-5-8-14-16(19)15-10-9-11(2)12(3)17(15)20-18(13)14/h4-5,7-10H,1,6H2,2-3H3
InChIKeyWVAUCWBSXQYTKG-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.29
Rot. Bonds2

About 3,4-dimethyl-5-prop-2-enylxanthen-9-one

3,4-dimethyl-5-prop-2-enylxanthen-9-one (PubChem CID 59287844) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3,4-dimethyl-5-prop-2-enylxanthen-9-one.

Molecular Properties

Compound Name3,4-dimethyl-5-prop-2-enylxanthen-9-one
PubChem CID59287844
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name3,4-dimethyl-5-prop-2-enylxanthen-9-one
SMILESC=CCc1cccc2c(=O)c3ccc(C)c(C)c3oc12
InChIInChI=1S/C18H16O2/c1-4-6-13-7-5-8-14-16(19)15-10-9-11(2)12(3)17(15)20-18(13)14/h4-5,7-10H,1,6H2,2-3H3
InChIKeyWVAUCWBSXQYTKG-UHFFFAOYSA-N
XLogP4.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-prop-2-enylxanthen-9-one?
The IUPAC name of 3,4-dimethyl-5-prop-2-enylxanthen-9-one (CID 59287844) is 3,4-dimethyl-5-prop-2-enylxanthen-9-one.
What is the SMILES notation for 3,4-dimethyl-5-prop-2-enylxanthen-9-one?
The canonical SMILES for 3,4-dimethyl-5-prop-2-enylxanthen-9-one is C=CCc1cccc2c(=O)c3ccc(C)c(C)c3oc12.
What is the InChIKey of 3,4-dimethyl-5-prop-2-enylxanthen-9-one?
The InChIKey is WVAUCWBSXQYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-4-6-13-7-5-8-14-16(19)15-10-9-11(2)12(3)17(15)20-18(13)14/h4-5,7-10H,1,6H2,2-3H3.
What are the key properties of 3,4-dimethyl-5-prop-2-enylxanthen-9-one?
3,4-dimethyl-5-prop-2-enylxanthen-9-one has a molecular weight of 264.32 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-prop-2-enylxanthen-9-one is sourced from PubChem (CID 59287844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).