3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde

C12H12O4 — CID 116872410

IUPAC3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
SMILESCc1cc2c(cc1C1(C=O)COC1)OCO2
InChIInChI=1S/C12H12O4/c1-8-2-10-11(16-7-15-10)3-9(8)12(4-13)5-14-6-12/h2-4H,5-7H2,1H3
InChIKeyAIEGZFRZEQCRKX-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.19
Rot. Bonds2

About 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde

3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde (PubChem CID 116872410) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
PubChem CID116872410
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
SMILESCc1cc2c(cc1C1(C=O)COC1)OCO2
InChIInChI=1S/C12H12O4/c1-8-2-10-11(16-7-15-10)3-9(8)12(4-13)5-14-6-12/h2-4H,5-7H2,1H3
InChIKeyAIEGZFRZEQCRKX-UHFFFAOYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(3-methyloxetan-3-yl)-2,3-dihydro-1,4-benzodioxine
CID 116876077
3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]azetidine
CID 116870769
3-(2-methyl-5-propan-2-ylphenyl)oxetane-3-carbaldehyde
CID 116872373
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
CID 116872346
methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
CID 116963940
2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol
CID 116874447
2-methyl-3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870299
3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
CID 116872429
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
CID 116872891
N-methyl-1-[1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 116963674

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde?
The IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde (CID 116872410) is 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde.
What is the SMILES notation for 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde?
The canonical SMILES for 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde is Cc1cc2c(cc1C1(C=O)COC1)OCO2.
What is the InChIKey of 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde?
The InChIKey is AIEGZFRZEQCRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-2-10-11(16-7-15-10)3-9(8)12(4-13)5-14-6-12/h2-4H,5-7H2,1H3.
What are the key properties of 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde?
3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde has a molecular weight of 220.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde is sourced from PubChem (CID 116872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).