5-hydroxy-4-methyl-6-propanoylchromen-2-one

C13H12O4 — CID 44721131

IUPAC5-hydroxy-4-methyl-6-propanoylchromen-2-one
SMILESCCC(=O)c1ccc2oc(=O)cc(C)c2c1O
InChIInChI=1S/C13H12O4/c1-3-9(14)8-4-5-10-12(13(8)16)7(2)6-11(15)17-10/h4-6,16H,3H2,1-2H3
InChIKeyQLSWOJVKZAUJMI-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.40
Rot. Bonds2

About 5-hydroxy-4-methyl-6-propanoylchromen-2-one

5-hydroxy-4-methyl-6-propanoylchromen-2-one (PubChem CID 44721131) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-6-propanoylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methyl-6-propanoylchromen-2-one
PubChem CID44721131
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name5-hydroxy-4-methyl-6-propanoylchromen-2-one
SMILESCCC(=O)c1ccc2oc(=O)cc(C)c2c1O
InChIInChI=1S/C13H12O4/c1-3-9(14)8-4-5-10-12(13(8)16)7(2)6-11(15)17-10/h4-6,16H,3H2,1-2H3
InChIKeyQLSWOJVKZAUJMI-UHFFFAOYSA-N
XLogP2.40
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-6-hydroxy-4-methylchromen-2-one
CID 12857252
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
9-methyl-3-propanoylfuro[2,3-h]chromen-2-one
CID 141465126
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
1-(2-hydroxy-5-methyl-3-propanoylphenyl)propan-1-one
CID 71333475
5-hydroxy-6-methyl-2-oxo-N-propan-2-ylchromene-4-carboxamide
CID 171049199
methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
CID 44721130
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
CID 50987811
5,6-diamino-7-hydroxy-4-methylchromen-2-one
CID 171843857
9-hydroxy-1-methyl-10-nitrobenzo[f]chromen-3-one
CID 139226524

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-6-propanoylchromen-2-one?
The IUPAC name of 5-hydroxy-4-methyl-6-propanoylchromen-2-one (CID 44721131) is 5-hydroxy-4-methyl-6-propanoylchromen-2-one.
What is the SMILES notation for 5-hydroxy-4-methyl-6-propanoylchromen-2-one?
The canonical SMILES for 5-hydroxy-4-methyl-6-propanoylchromen-2-one is CCC(=O)c1ccc2oc(=O)cc(C)c2c1O.
What is the InChIKey of 5-hydroxy-4-methyl-6-propanoylchromen-2-one?
The InChIKey is QLSWOJVKZAUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-9(14)8-4-5-10-12(13(8)16)7(2)6-11(15)17-10/h4-6,16H,3H2,1-2H3.
What are the key properties of 5-hydroxy-4-methyl-6-propanoylchromen-2-one?
5-hydroxy-4-methyl-6-propanoylchromen-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-6-propanoylchromen-2-one is sourced from PubChem (CID 44721131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).