5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid

C10H12O4 — CID 59364504

IUPAC5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid
SMILESCC(C)Cc1coc(C(=O)O)cc1=O
InChIInChI=1S/C10H12O4/c1-6(2)3-7-5-14-9(10(12)13)4-8(7)11/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyWTPNMOYUIDEHMT-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.54
Rot. Bonds3

About 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid

5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid (PubChem CID 59364504) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid
PubChem CID59364504
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid
SMILESCC(C)Cc1coc(C(=O)O)cc1=O
InChIInChI=1S/C10H12O4/c1-6(2)3-7-5-14-9(10(12)13)4-8(7)11/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyWTPNMOYUIDEHMT-UHFFFAOYSA-N
XLogP1.54
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid (CID 59364504) is 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid is CC(C)Cc1coc(C(=O)O)cc1=O.
What is the InChIKey of 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid?
The InChIKey is WTPNMOYUIDEHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(2)3-7-5-14-9(10(12)13)4-8(7)11/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid?
5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 59364504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).