4-(3,4-dimethoxybenzoyl)oxetan-2-one

C12H12O5 — CID 117059900

IUPAC4-(3,4-dimethoxybenzoyl)oxetan-2-one
SMILESCOc1ccc(C(=O)C2CC(=O)O2)cc1OC
InChIInChI=1S/C12H12O5/c1-15-8-4-3-7(5-9(8)16-2)12(14)10-6-11(13)17-10/h3-5,10H,6H2,1-2H3
InChIKeyIYZGSLSGORSEAX-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.20
Rot. Bonds4

About 4-(3,4-dimethoxybenzoyl)oxetan-2-one

4-(3,4-dimethoxybenzoyl)oxetan-2-one (PubChem CID 117059900) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 4-(3,4-dimethoxybenzoyl)oxetan-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxybenzoyl)oxetan-2-one
PubChem CID117059900
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name4-(3,4-dimethoxybenzoyl)oxetan-2-one
SMILESCOc1ccc(C(=O)C2CC(=O)O2)cc1OC
InChIInChI=1S/C12H12O5/c1-15-8-4-3-7(5-9(8)16-2)12(14)10-6-11(13)17-10/h3-5,10H,6H2,1-2H3
InChIKeyIYZGSLSGORSEAX-UHFFFAOYSA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
CID 98107543
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(3,4-dimethoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572555
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(3,4-dimethoxyphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592106
2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
CID 105094308
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-5-oxooxolane-3-carboxamide
CID 4642297
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 132600532

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxybenzoyl)oxetan-2-one?
The IUPAC name of 4-(3,4-dimethoxybenzoyl)oxetan-2-one (CID 117059900) is 4-(3,4-dimethoxybenzoyl)oxetan-2-one.
What is the SMILES notation for 4-(3,4-dimethoxybenzoyl)oxetan-2-one?
The canonical SMILES for 4-(3,4-dimethoxybenzoyl)oxetan-2-one is COc1ccc(C(=O)C2CC(=O)O2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxybenzoyl)oxetan-2-one?
The InChIKey is IYZGSLSGORSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-15-8-4-3-7(5-9(8)16-2)12(14)10-6-11(13)17-10/h3-5,10H,6H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxybenzoyl)oxetan-2-one?
4-(3,4-dimethoxybenzoyl)oxetan-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxybenzoyl)oxetan-2-one is sourced from PubChem (CID 117059900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).