methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C13H14O4 — CID 11276369

IUPACmethyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=CC2
InChIInChI=1S/C13H14O4/c1-8-3-5-13(12(16)17-2)6-4-10(14)11(15)9(13)7-8/h3-4,6,15H,5,7H2,1-2H3
InChIKeyZFMLBFZJOTVORV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.84
Rot. Bonds1

About methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 11276369) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID11276369
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=CC2
InChIInChI=1S/C13H14O4/c1-8-3-5-13(12(16)17-2)6-4-10(14)11(15)9(13)7-8/h3-4,6,15H,5,7H2,1-2H3
InChIKeyZFMLBFZJOTVORV-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 11276369) is methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC(C)=CC2.
What is the InChIKey of methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is ZFMLBFZJOTVORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-3-5-13(12(16)17-2)6-4-10(14)11(15)9(13)7-8/h3-4,6,15H,5,7H2,1-2H3.
What are the key properties of methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 11276369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).