3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid

C12H10O5 — CID 83824191

IUPAC3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
SMILESCOc1c(C(=O)O)oc2c(C)cccc2c1=O
InChIInChI=1S/C12H10O5/c1-6-4-3-5-7-8(13)10(16-2)11(12(14)15)17-9(6)7/h3-5H,1-2H3,(H,14,15)
InChIKeyYNYUFDIVUXWOHJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.81
Rot. Bonds2

About 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid

3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid (PubChem CID 83824191) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
PubChem CID83824191
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
SMILESCOc1c(C(=O)O)oc2c(C)cccc2c1=O
InChIInChI=1S/C12H10O5/c1-6-4-3-5-7-8(13)10(16-2)11(12(14)15)17-9(6)7/h3-5H,1-2H3,(H,14,15)
InChIKeyYNYUFDIVUXWOHJ-UHFFFAOYSA-N
XLogP1.81
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 175079027
CID 175079027
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N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
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carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 14885534
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
methyl 8-methyl-2-oxochromene-4-carboxylate
CID 12008880
2-(2-acetyl-7-methyl-1-benzofuran-3-yl)acetic acid
CID 96599242
2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
CID 68764858
2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one
CID 54383145

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid (CID 83824191) is 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid is COc1c(C(=O)O)oc2c(C)cccc2c1=O.
What is the InChIKey of 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid?
The InChIKey is YNYUFDIVUXWOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-6-4-3-5-7-8(13)10(16-2)11(12(14)15)17-9(6)7/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid?
3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 83824191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).