3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal

C13H15BrO3 — CID 117481734

IUPAC3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
SMILESCCc1c(C(C)CC=O)cc(Br)c2c1OCO2
InChIInChI=1S/C13H15BrO3/c1-3-9-10(8(2)4-5-15)6-11(14)13-12(9)16-7-17-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyTUSBFFYIVZUHSX-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.43
Rot. Bonds4

About 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal

3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal (PubChem CID 117481734) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
PubChem CID117481734
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
SMILESCCc1c(C(C)CC=O)cc(Br)c2c1OCO2
InChIInChI=1S/C13H15BrO3/c1-3-9-10(8(2)4-5-15)6-11(14)13-12(9)16-7-17-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyTUSBFFYIVZUHSX-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.43
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-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)methanol
CID 84709698
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 84713190
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal (CID 117481734) is 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal is CCc1c(C(C)CC=O)cc(Br)c2c1OCO2.
What is the InChIKey of 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal?
The InChIKey is TUSBFFYIVZUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-9-10(8(2)4-5-15)6-11(14)13-12(9)16-7-17-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal?
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal has a molecular weight of 299.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 117481734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).