3,5,6-trimethyl-4-oxopyran-2-carboxylic acid

C9H10O4 — CID 20716489

IUPAC3,5,6-trimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1oc(C(=O)O)c(C)c(=O)c1C
InChIInChI=1S/C9H10O4/c1-4-6(3)13-8(9(11)12)5(2)7(4)10/h1-3H3,(H,11,12)
InChIKeyHEZQFSZWSFHXJP-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.26
Rot. Bonds1

About 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid

3,5,6-trimethyl-4-oxopyran-2-carboxylic acid (PubChem CID 20716489) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trimethyl-4-oxopyran-2-carboxylic acid
PubChem CID20716489
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3,5,6-trimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1oc(C(=O)O)c(C)c(=O)c1C
InChIInChI=1S/C9H10O4/c1-4-6(3)13-8(9(11)12)5(2)7(4)10/h1-3H3,(H,11,12)
InChIKeyHEZQFSZWSFHXJP-UHFFFAOYSA-N
XLogP1.26
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid (CID 20716489) is 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid is Cc1oc(C(=O)O)c(C)c(=O)c1C.
What is the InChIKey of 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid?
The InChIKey is HEZQFSZWSFHXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-6(3)13-8(9(11)12)5(2)7(4)10/h1-3H3,(H,11,12).
What are the key properties of 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid?
3,5,6-trimethyl-4-oxopyran-2-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 20716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).