5-butyl-2-oxooxolane-3-carboxylic acid

C9H14O4 — CID 131751118

IUPAC5-butyl-2-oxooxolane-3-carboxylic acid
SMILESCCCCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyXCIYLBHMPNYNTF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds4

About 5-butyl-2-oxooxolane-3-carboxylic acid

5-butyl-2-oxooxolane-3-carboxylic acid (PubChem CID 131751118) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-butyl-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-2-oxooxolane-3-carboxylic acid
PubChem CID131751118
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-butyl-2-oxooxolane-3-carboxylic acid
SMILESCCCCC1CC(C(=O)O)C(=O)O1
InChIInChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyXCIYLBHMPNYNTF-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
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-butyl-2-oxooxolane-3-carboxylic acid?
The IUPAC name of 5-butyl-2-oxooxolane-3-carboxylic acid (CID 131751118) is 5-butyl-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 5-butyl-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for 5-butyl-2-oxooxolane-3-carboxylic acid is CCCCC1CC(C(=O)O)C(=O)O1.
What is the InChIKey of 5-butyl-2-oxooxolane-3-carboxylic acid?
The InChIKey is XCIYLBHMPNYNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-butyl-2-oxooxolane-3-carboxylic acid?
5-butyl-2-oxooxolane-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 131751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).