methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate

C13H14O4 — CID 137332825

IUPACmethyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
SMILESCOC(=O)c1cccc2c1OC(C)(C)CC2=O
InChIInChI=1S/C13H14O4/c1-13(2)7-10(14)8-5-4-6-9(11(8)17-13)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyNAAYQRVGUAIAAO-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds1

About methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate

methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate (PubChem CID 137332825) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
PubChem CID137332825
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate
SMILESCOC(=O)c1cccc2c1OC(C)(C)CC2=O
InChIInChI=1S/C13H14O4/c1-13(2)7-10(14)8-5-4-6-9(11(8)17-13)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyNAAYQRVGUAIAAO-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate (CID 137332825) is methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate is COC(=O)c1cccc2c1OC(C)(C)CC2=O.
What is the InChIKey of methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate?
The InChIKey is NAAYQRVGUAIAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)7-10(14)8-5-4-6-9(11(8)17-13)12(15)16-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate?
methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-oxo-3H-chromene-8-carboxylate is sourced from PubChem (CID 137332825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).