methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate

C13H14O4 — CID 116922468

IUPACmethyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(C)cc2)COC1
InChIInChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)11(14)13(7-17-8-13)12(15)16-2/h3-6H,7-8H2,1-2H3
InChIKeyPXMGABKFICGWQM-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate

methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate (PubChem CID 116922468) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
PubChem CID116922468
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(C)cc2)COC1
InChIInChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)11(14)13(7-17-8-13)12(15)16-2/h3-6H,7-8H2,1-2H3
InChIKeyPXMGABKFICGWQM-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate?
The IUPAC name of methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate (CID 116922468) is methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate?
The canonical SMILES for methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate is COC(=O)C1(C(=O)c2ccc(C)cc2)COC1.
What is the InChIKey of methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate?
The InChIKey is PXMGABKFICGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-3-5-10(6-4-9)11(14)13(7-17-8-13)12(15)16-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate?
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate is sourced from PubChem (CID 116922468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).