3-(3-methylbenzoyl)oxetane-3-carboxylic acid

C12H12O4 — CID 116922434

IUPAC3-(3-methylbenzoyl)oxetane-3-carboxylic acid
SMILESCc1cccc(C(=O)C2(C(=O)O)COC2)c1
InChIInChI=1S/C12H12O4/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyVNQKNGADTDJETF-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.28
Rot. Bonds3

About 3-(3-methylbenzoyl)oxetane-3-carboxylic acid

3-(3-methylbenzoyl)oxetane-3-carboxylic acid (PubChem CID 116922434) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(3-methylbenzoyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbenzoyl)oxetane-3-carboxylic acid
PubChem CID116922434
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(3-methylbenzoyl)oxetane-3-carboxylic acid
SMILESCc1cccc(C(=O)C2(C(=O)O)COC2)c1
InChIInChI=1S/C12H12O4/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyVNQKNGADTDJETF-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.28
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-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
CID 116922390
3-methylbenzoic acid
CID 7418
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
(4-methoxyoxan-4-yl)-(3-methylphenyl)methanone
CID 116748760
bis(3-methylphenyl)methanone
CID 17848
(1-aminocyclobutyl)-(3-methylphenyl)methanone
CID 116598453
3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690
(3-methylbenzoyl)azanium
CID 153183849
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
(2-fluoro-1-methylcyclopropyl)-(3-methylphenyl)methanone
CID 131000877
3-methylbenzenecarboselenoic Se-acid
CID 166513879

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbenzoyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(3-methylbenzoyl)oxetane-3-carboxylic acid (CID 116922434) is 3-(3-methylbenzoyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylbenzoyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylbenzoyl)oxetane-3-carboxylic acid is Cc1cccc(C(=O)C2(C(=O)O)COC2)c1.
What is the InChIKey of 3-(3-methylbenzoyl)oxetane-3-carboxylic acid?
The InChIKey is VNQKNGADTDJETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-methylbenzoyl)oxetane-3-carboxylic acid?
3-(3-methylbenzoyl)oxetane-3-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbenzoyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116922434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).