6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one

C17H20O5 — CID 15965463

IUPAC6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O)c(C(=O)CC(C)(C)C)c(O)c12
InChIInChI=1S/C17H20O5/c1-5-9-6-13(20)22-12-7-10(18)15(16(21)14(9)12)11(19)8-17(2,3)4/h6-7,18,21H,5,8H2,1-4H3
InChIKeyYLKZBBBRVRKQMG-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.39
Rot. Bonds3

About 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one

6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one (PubChem CID 15965463) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
PubChem CID15965463
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O)c(C(=O)CC(C)(C)C)c(O)c12
InChIInChI=1S/C17H20O5/c1-5-9-6-13(20)22-12-7-10(18)15(16(21)14(9)12)11(19)8-17(2,3)4/h6-7,18,21H,5,8H2,1-4H3
InChIKeyYLKZBBBRVRKQMG-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
CID 44721130
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8767492
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
4-(chloromethyl)-5,7-dihydroxychromen-2-one
CID 11379152
5-hydroxy-4-methyl-6-propanoylchromen-2-one
CID 44721131
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
7-ethyl-4-hydroxy-6-methylchromen-2-one
CID 54732994
4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 5423041

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one?
The IUPAC name of 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one (CID 15965463) is 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one.
What is the SMILES notation for 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one?
The canonical SMILES for 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one is CCc1cc(=O)oc2cc(O)c(C(=O)CC(C)(C)C)c(O)c12.
What is the InChIKey of 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one?
The InChIKey is YLKZBBBRVRKQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-9-6-13(20)22-12-7-10(18)15(16(21)14(9)12)11(19)8-17(2,3)4/h6-7,18,21H,5,8H2,1-4H3.
What are the key properties of 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one?
6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one has a molecular weight of 304.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one is sourced from PubChem (CID 15965463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).