(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid

C6H8O4 — CID 95003089

IUPAC(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
SMILESCC1(C)C(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-6(2)3(4(7)8)10-5(6)9/h3H,1-2H3,(H,7,8)/t3-/m1/s1
InChIKeyDKZPGRSLLXYEMK-GSVOUGTGSA-N
MW144.13 g/mol
LogP0.02
Rot. Bonds1

About (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid

(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid (PubChem CID 95003089) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
PubChem CID95003089
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
SMILESCC1(C)C(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-6(2)3(4(7)8)10-5(6)9/h3H,1-2H3,(H,7,8)/t3-/m1/s1
InChIKeyDKZPGRSLLXYEMK-GSVOUGTGSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.02
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 (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid?
The IUPAC name of (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid (CID 95003089) is (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid?
The canonical SMILES for (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid is CC1(C)C(=O)O[C@@H]1C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid?
The InChIKey is DKZPGRSLLXYEMK-GSVOUGTGSA-N. The full InChI is InChI=1S/C6H8O4/c1-6(2)3(4(7)8)10-5(6)9/h3H,1-2H3,(H,7,8)/t3-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid?
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid has a molecular weight of 144.13 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 95003089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).