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

C6H8O4 — CID 2314551

IUPAC(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
SMILESCC1(C)OC(=O)[C@@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-6(2)3(4(7)8)5(9)10-6/h3H,1-2H3,(H,7,8)/t3-/m0/s1
InChIKeyRMSZMBWLQWCDRC-VKHMYHEASA-N
MW144.13 g/mol
LogP0.02
Rot. Bonds1

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

(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid (PubChem CID 2314551) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
PubChem CID2314551
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
SMILESCC1(C)OC(=O)[C@@H]1C(=O)O
InChIInChI=1S/C6H8O4/c1-6(2)3(4(7)8)5(9)10-6/h3H,1-2H3,(H,7,8)/t3-/m0/s1
InChIKeyRMSZMBWLQWCDRC-VKHMYHEASA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
CID 10560499
4-hydroxy-3,5,6,6-tetramethyloxan-2-one
CID 130150783
3-hydroxy-5,5-dimethyl-4-phenyloxolan-2-one
CID 18436228
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
formic acid;5-methoxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
CID 67712886
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
(3S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-one
CID 135040119
(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
CID 162933705
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 66919881
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid (CID 2314551) is (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid is CC1(C)OC(=O)[C@@H]1C(=O)O.
What is the InChIKey of (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid?
The InChIKey is RMSZMBWLQWCDRC-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8O4/c1-6(2)3(4(7)8)5(9)10-6/h3H,1-2H3,(H,7,8)/t3-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid?
(3S)-2,2-dimethyl-4-oxooxetane-3-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 (3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid is sourced from PubChem (CID 2314551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).