3-(6-methyl-1,3-benzodioxol-5-yl)butanal

C12H14O3 — CID 117294630

IUPAC3-(6-methyl-1,3-benzodioxol-5-yl)butanal
SMILESCc1cc2c(cc1C(C)CC=O)OCO2
InChIInChI=1S/C12H14O3/c1-8(3-4-13)10-6-12-11(5-9(10)2)14-7-15-12/h4-6,8H,3,7H2,1-2H3
InChIKeyDWPLQTDQBLKQPH-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.42
Rot. Bonds3

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

3-(6-methyl-1,3-benzodioxol-5-yl)butanal (PubChem CID 117294630) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(6-methyl-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name3-(6-methyl-1,3-benzodioxol-5-yl)butanal
PubChem CID117294630
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(6-methyl-1,3-benzodioxol-5-yl)butanal
SMILESCc1cc2c(cc1C(C)CC=O)OCO2
InChIInChI=1S/C12H14O3/c1-8(3-4-13)10-6-12-11(5-9(10)2)14-7-15-12/h4-6,8H,3,7H2,1-2H3
InChIKeyDWPLQTDQBLKQPH-UHFFFAOYSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
1-(6-methyl-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 116866355
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)butanal (CID 117294630) is 3-(6-methyl-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 3-(6-methyl-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 3-(6-methyl-1,3-benzodioxol-5-yl)butanal is Cc1cc2c(cc1C(C)CC=O)OCO2.
What is the InChIKey of 3-(6-methyl-1,3-benzodioxol-5-yl)butanal?
The InChIKey is DWPLQTDQBLKQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(3-4-13)10-6-12-11(5-9(10)2)14-7-15-12/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(6-methyl-1,3-benzodioxol-5-yl)butanal?
3-(6-methyl-1,3-benzodioxol-5-yl)butanal has a molecular weight of 206.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 117294630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).