methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate

C12H14O4 — CID 54533327

IUPACmethyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(oc1=O)C(C)CCC2
InChIInChI=1S/C12H14O4/c1-7-4-3-5-8-6-9(11(13)15-2)12(14)16-10(7)8/h6-7H,3-5H2,1-2H3
InChIKeyYYBFVDHXEZEDCH-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.87
Rot. Bonds1

About methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate

methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 54533327) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID54533327
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)c1cc2c(oc1=O)C(C)CCC2
InChIInChI=1S/C12H14O4/c1-7-4-3-5-8-6-9(11(13)15-2)12(14)16-10(7)8/h6-7H,3-5H2,1-2H3
InChIKeyYYBFVDHXEZEDCH-UHFFFAOYSA-N
XLogP1.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate (CID 54533327) is methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)c1cc2c(oc1=O)C(C)CCC2.
What is the InChIKey of methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is YYBFVDHXEZEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-3-5-8-6-9(11(13)15-2)12(14)16-10(7)8/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate?
methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-2-oxo-5,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 54533327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).