methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate

C13H16O5 — CID 19913834

IUPACmethyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate
SMILESCOC(=O)CC(=O)CC(=O)C1C=CC=CC1(C)O
InChIInChI=1S/C13H16O5/c1-13(17)6-4-3-5-10(13)11(15)7-9(14)8-12(16)18-2/h3-6,10,17H,7-8H2,1-2H3
InChIKeyORVOBCAGCJKWMK-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.57
Rot. Bonds5

About methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate

methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate (PubChem CID 19913834) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate
PubChem CID19913834
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate
SMILESCOC(=O)CC(=O)CC(=O)C1C=CC=CC1(C)O
InChIInChI=1S/C13H16O5/c1-13(17)6-4-3-5-10(13)11(15)7-9(14)8-12(16)18-2/h3-6,10,17H,7-8H2,1-2H3
InChIKeyORVOBCAGCJKWMK-UHFFFAOYSA-N
XLogP0.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.57
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate?
The IUPAC name of methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate (CID 19913834) is methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate.
What is the SMILES notation for methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate?
The canonical SMILES for methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate is COC(=O)CC(=O)CC(=O)C1C=CC=CC1(C)O.
What is the InChIKey of methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate?
The InChIKey is ORVOBCAGCJKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(17)6-4-3-5-10(13)11(15)7-9(14)8-12(16)18-2/h3-6,10,17H,7-8H2,1-2H3.
What are the key properties of methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate?
methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate has a molecular weight of 252.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,5-dioxopentanoate is sourced from PubChem (CID 19913834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).