2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one

C13H16O4 — CID 25094513

IUPAC2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2c(O)cc(O)cc2O1
InChIInChI=1S/C13H16O4/c1-3-13(4-2)7-10(16)12-9(15)5-8(14)6-11(12)17-13/h5-6,14-15H,3-4,7H2,1-2H3
InChIKeyXWOFUEFNUHQXDV-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.62
Rot. Bonds2

About 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one

2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one (PubChem CID 25094513) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
PubChem CID25094513
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2c(O)cc(O)cc2O1
InChIInChI=1S/C13H16O4/c1-3-13(4-2)7-10(16)12-9(15)5-8(14)6-11(12)17-13/h5-6,14-15H,3-4,7H2,1-2H3
InChIKeyXWOFUEFNUHQXDV-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one?
The IUPAC name of 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one (CID 25094513) is 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one.
What is the SMILES notation for 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one?
The canonical SMILES for 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one is CCC1(CC)CC(=O)c2c(O)cc(O)cc2O1.
What is the InChIKey of 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one?
The InChIKey is XWOFUEFNUHQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-13(4-2)7-10(16)12-9(15)5-8(14)6-11(12)17-13/h5-6,14-15H,3-4,7H2,1-2H3.
What are the key properties of 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one?
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one has a molecular weight of 236.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one is sourced from PubChem (CID 25094513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).