3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid

C12H20O5 — CID 106470091

IUPAC3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid
SMILESCC(C)C(C)(O)CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C12H20O5/c1-8(2)11(3,16)6-12(10(14)15)7-17-5-4-9(12)13/h8,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyLLZBJKQVHRHIIW-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.84
Rot. Bonds4

About 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid

3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470091) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470091
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid
SMILESCC(C)C(C)(O)CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C12H20O5/c1-8(2)11(3,16)6-12(10(14)15)7-17-5-4-9(12)13/h8,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyLLZBJKQVHRHIIW-UHFFFAOYSA-N
XLogP0.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid (CID 106470091) is 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid is CC(C)C(C)(O)CC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is LLZBJKQVHRHIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(2)11(3,16)6-12(10(14)15)7-17-5-4-9(12)13/h8,16H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid?
3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2,3-dimethylbutyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).