methyl 6,8-dimethyl-4-oxochromene-3-carboxylate

C13H12O4 — CID 170871809

IUPACmethyl 6,8-dimethyl-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c(C)cc(C)cc2c1=O
InChIInChI=1S/C13H12O4/c1-7-4-8(2)12-9(5-7)11(14)10(6-17-12)13(15)16-3/h4-6H,1-3H3
InChIKeyQEAVJOKKDQTHJX-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.20
Rot. Bonds1

About methyl 6,8-dimethyl-4-oxochromene-3-carboxylate

methyl 6,8-dimethyl-4-oxochromene-3-carboxylate (PubChem CID 170871809) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 6,8-dimethyl-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-dimethyl-4-oxochromene-3-carboxylate
PubChem CID170871809
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namemethyl 6,8-dimethyl-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c(C)cc(C)cc2c1=O
InChIInChI=1S/C13H12O4/c1-7-4-8(2)12-9(5-7)11(14)10(6-17-12)13(15)16-3/h4-6H,1-3H3
InChIKeyQEAVJOKKDQTHJX-UHFFFAOYSA-N
XLogP2.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 8-amino-4-oxochromene-3-carboxylate
CID 53415168
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate
CID 137347194
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] benzoate
CID 1409504
methyl 7-fluoro-4-methyl-1-benzofuran-3-carboxylate
CID 165463727
methyl 7-bromo-5-methoxy-1-benzofuran-3-carboxylate
CID 165469253
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] acetate
CID 1409502
prop-2-enyl 2,7,9-trimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747305
methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155

Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dimethyl-4-oxochromene-3-carboxylate?
The IUPAC name of methyl 6,8-dimethyl-4-oxochromene-3-carboxylate (CID 170871809) is methyl 6,8-dimethyl-4-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 6,8-dimethyl-4-oxochromene-3-carboxylate?
The canonical SMILES for methyl 6,8-dimethyl-4-oxochromene-3-carboxylate is COC(=O)c1coc2c(C)cc(C)cc2c1=O.
What is the InChIKey of methyl 6,8-dimethyl-4-oxochromene-3-carboxylate?
The InChIKey is QEAVJOKKDQTHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7-4-8(2)12-9(5-7)11(14)10(6-17-12)13(15)16-3/h4-6H,1-3H3.
What are the key properties of methyl 6,8-dimethyl-4-oxochromene-3-carboxylate?
methyl 6,8-dimethyl-4-oxochromene-3-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-dimethyl-4-oxochromene-3-carboxylate is sourced from PubChem (CID 170871809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).