3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid

C9H14O4 — CID 130144805

IUPAC3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid
SMILESCCC(C)C1(C)C(=O)OC1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-5(2)9(3)6(7(10)11)13-8(9)12/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyRLZZSWUEPSZKAQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds3

About 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid

3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid (PubChem CID 130144805) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid
PubChem CID130144805
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid
SMILESCCC(C)C1(C)C(=O)OC1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-5(2)9(3)6(7(10)11)13-8(9)12/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyRLZZSWUEPSZKAQ-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid?
The IUPAC name of 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid (CID 130144805) is 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid is CCC(C)C1(C)C(=O)OC1C(=O)O.
What is the InChIKey of 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid?
The InChIKey is RLZZSWUEPSZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5(2)9(3)6(7(10)11)13-8(9)12/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid?
3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3-methyl-4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 130144805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).