3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal

C13H16O3 — CID 117314304

IUPAC3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
SMILESCc1c(C(C)CC=O)ccc2c1OCCO2
InChIInChI=1S/C13H16O3/c1-9(5-6-14)11-3-4-12-13(10(11)2)16-8-7-15-12/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyLUVAJKFHLJXGJR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.46
Rot. Bonds3

About 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal

3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal (PubChem CID 117314304) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal.

Molecular Properties

Compound Name3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
PubChem CID117314304
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
SMILESCc1c(C(C)CC=O)ccc2c1OCCO2
InChIInChI=1S/C13H16O3/c1-9(5-6-14)11-3-4-12-13(10(11)2)16-8-7-15-12/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyLUVAJKFHLJXGJR-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal?
The IUPAC name of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal (CID 117314304) is 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal.
What is the SMILES notation for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal?
The canonical SMILES for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal is Cc1c(C(C)CC=O)ccc2c1OCCO2.
What is the InChIKey of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal?
The InChIKey is LUVAJKFHLJXGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(5-6-14)11-3-4-12-13(10(11)2)16-8-7-15-12/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal?
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal has a molecular weight of 220.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal is sourced from PubChem (CID 117314304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).