2-methylpyran-2-carboxylic acid

C7H8O3 — CID 19867368

IUPAC2-methylpyran-2-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CO1
InChIInChI=1S/C7H8O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9)
InChIKeyYGRJAGCPWGFREA-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.93
Rot. Bonds1

About 2-methylpyran-2-carboxylic acid

2-methylpyran-2-carboxylic acid (PubChem CID 19867368) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-methylpyran-2-carboxylic acid.

Molecular Properties

Compound Name2-methylpyran-2-carboxylic acid
PubChem CID19867368
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-methylpyran-2-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CO1
InChIInChI=1S/C7H8O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9)
InChIKeyYGRJAGCPWGFREA-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpyran-2-carboxylic acid?
The IUPAC name of 2-methylpyran-2-carboxylic acid (CID 19867368) is 2-methylpyran-2-carboxylic acid.
What is the SMILES notation for 2-methylpyran-2-carboxylic acid?
The canonical SMILES for 2-methylpyran-2-carboxylic acid is CC1(C(=O)O)C=CC=CO1.
What is the InChIKey of 2-methylpyran-2-carboxylic acid?
The InChIKey is YGRJAGCPWGFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9).
What are the key properties of 2-methylpyran-2-carboxylic acid?
2-methylpyran-2-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyran-2-carboxylic acid is sourced from PubChem (CID 19867368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).