3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal

C13H16O3 — CID 117314300

IUPAC3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
SMILESCc1cc(C(C)CC=O)c2c(c1C)OCO2
InChIInChI=1S/C13H16O3/c1-8(4-5-14)11-6-9(2)10(3)12-13(11)16-7-15-12/h5-6,8H,4,7H2,1-3H3
InChIKeyIHUPUBDGIVPRMW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.72
Rot. Bonds3

About 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal

3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal (PubChem CID 117314300) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal.

Molecular Properties

Compound Name3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
PubChem CID117314300
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
SMILESCc1cc(C(C)CC=O)c2c(c1C)OCO2
InChIInChI=1S/C13H16O3/c1-8(4-5-14)11-6-9(2)10(3)12-13(11)16-7-15-12/h5-6,8H,4,7H2,1-3H3
InChIKeyIHUPUBDGIVPRMW-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.72
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

5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117342903
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal?
The IUPAC name of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal (CID 117314300) is 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal.
What is the SMILES notation for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal?
The canonical SMILES for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal is Cc1cc(C(C)CC=O)c2c(c1C)OCO2.
What is the InChIKey of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal?
The InChIKey is IHUPUBDGIVPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(4-5-14)11-6-9(2)10(3)12-13(11)16-7-15-12/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal?
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal has a molecular weight of 220.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal is sourced from PubChem (CID 117314300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).