methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate

C13H14O5 — CID 19913878

IUPACmethyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate
SMILESCOC(=O)CC(=O)CC(=O)c1ccc(C)cc1O
InChIInChI=1S/C13H14O5/c1-8-3-4-10(11(15)5-8)12(16)6-9(14)7-13(17)18-2/h3-5,15H,6-7H2,1-2H3
InChIKeyQKAZTTRVBXQATJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.41
Rot. Bonds5

About methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate

methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate (PubChem CID 19913878) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate
PubChem CID19913878
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate
SMILESCOC(=O)CC(=O)CC(=O)c1ccc(C)cc1O
InChIInChI=1S/C13H14O5/c1-8-3-4-10(11(15)5-8)12(16)6-9(14)7-13(17)18-2/h3-5,15H,6-7H2,1-2H3
InChIKeyQKAZTTRVBXQATJ-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
amino 2-hydroxy-4-methylbenzoate
CID 174368722
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-[(E)-1-methoxyprop-1-enyl]-5-methylphenol
CID 130240719
2-hydroxy-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 113245894
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate?
The IUPAC name of methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate (CID 19913878) is methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate.
What is the SMILES notation for methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate?
The canonical SMILES for methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate is COC(=O)CC(=O)CC(=O)c1ccc(C)cc1O.
What is the InChIKey of methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate?
The InChIKey is QKAZTTRVBXQATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-3-4-10(11(15)5-8)12(16)6-9(14)7-13(17)18-2/h3-5,15H,6-7H2,1-2H3.
What are the key properties of methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate?
methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate has a molecular weight of 250.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxy-4-methylphenyl)-3,5-dioxopentanoate is sourced from PubChem (CID 19913878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).