5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid

C11H18O4 — CID 131751113

IUPAC5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid
SMILESCC(C)CC(C)C1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C11H18O4/c1-6(2)4-7(3)9-5-8(10(12)13)11(14)15-9/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKeyFEFSWWMYJINUMK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.68
Rot. Bonds4

About 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid

5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid (PubChem CID 131751113) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid
PubChem CID131751113
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid
SMILESCC(C)CC(C)C1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C11H18O4/c1-6(2)4-7(3)9-5-8(10(12)13)11(14)15-9/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKeyFEFSWWMYJINUMK-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid?
The IUPAC name of 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid (CID 131751113) is 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid is CC(C)CC(C)C1CC(C(=O)O)C(=O)O1.
What is the InChIKey of 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid?
The InChIKey is FEFSWWMYJINUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6(2)4-7(3)9-5-8(10(12)13)11(14)15-9/h6-9H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid?
5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 131751113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).