methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate

C13H14O5 — CID 125426178

IUPACmethyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate
SMILESCOC(=O)c1cc(O)cc2c1C(C)(C)CC(=O)O2
InChIInChI=1S/C13H14O5/c1-13(2)6-10(15)18-9-5-7(14)4-8(11(9)13)12(16)17-3/h4-5,14H,6H2,1-3H3
InChIKeyFCQZQXZBDRHPMO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.77
Rot. Bonds1

About methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate

methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate (PubChem CID 125426178) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate
PubChem CID125426178
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate
SMILESCOC(=O)c1cc(O)cc2c1C(C)(C)CC(=O)O2
InChIInChI=1S/C13H14O5/c1-13(2)6-10(15)18-9-5-7(14)4-8(11(9)13)12(16)17-3/h4-5,14H,6H2,1-3H3
InChIKeyFCQZQXZBDRHPMO-UHFFFAOYSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate?
The IUPAC name of methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate (CID 125426178) is methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate?
The canonical SMILES for methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate is COC(=O)c1cc(O)cc2c1C(C)(C)CC(=O)O2.
What is the InChIKey of methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate?
The InChIKey is FCQZQXZBDRHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-13(2)6-10(15)18-9-5-7(14)4-8(11(9)13)12(16)17-3/h4-5,14H,6H2,1-3H3.
What are the key properties of methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate?
methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate is sourced from PubChem (CID 125426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).