3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid

C14H16O4 — CID 116922390

IUPAC3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)C2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C14H16O4/c1-8-4-9(2)11(10(3)5-8)12(15)14(13(16)17)6-18-7-14/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyPVEBPYULADFPRD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.90
Rot. Bonds3

About 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid

3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid (PubChem CID 116922390) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
PubChem CID116922390
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)C2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C14H16O4/c1-8-4-9(2)11(10(3)5-8)12(15)14(13(16)17)6-18-7-14/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyPVEBPYULADFPRD-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.90
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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Related Compounds

3-(3-methylbenzoyl)oxetane-3-carboxylic acid
CID 116922434
3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184980
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
CID 158555018
3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
CID 116871795
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
CID 174387002
3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid
CID 115184921
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid (CID 116922390) is 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid is Cc1cc(C)c(C(=O)C2(C(=O)O)COC2)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid?
The InChIKey is PVEBPYULADFPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-4-9(2)11(10(3)5-8)12(15)14(13(16)17)6-18-7-14/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid?
3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116922390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).