5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid

C11H14O4 — CID 59364499

IUPAC5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid
SMILESCC(C)CCc1coc(C(=O)O)cc1=O
InChIInChI=1S/C11H14O4/c1-7(2)3-4-8-6-15-10(11(13)14)5-9(8)12/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyDVYICMBTJNLPIW-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.93
Rot. Bonds4

About 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid

5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid (PubChem CID 59364499) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid
PubChem CID59364499
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid
SMILESCC(C)CCc1coc(C(=O)O)cc1=O
InChIInChI=1S/C11H14O4/c1-7(2)3-4-8-6-15-10(11(13)14)5-9(8)12/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyDVYICMBTJNLPIW-UHFFFAOYSA-N
XLogP1.93
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid (CID 59364499) is 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid is CC(C)CCc1coc(C(=O)O)cc1=O.
What is the InChIKey of 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid?
The InChIKey is DVYICMBTJNLPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(2)3-4-8-6-15-10(11(13)14)5-9(8)12/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid?
5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 59364499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).