3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal

C14H17BrO3 — CID 117498435

IUPAC3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
SMILESCC1(C)COc2cc(Br)c(CCC=O)cc2OC1
InChIInChI=1S/C14H17BrO3/c1-14(2)8-17-12-6-10(4-3-5-16)11(15)7-13(12)18-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMCLKISADJYABKV-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.38
Rot. Bonds3

About 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal

3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal (PubChem CID 117498435) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
PubChem CID117498435
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
SMILESCC1(C)COc2cc(Br)c(CCC=O)cc2OC1
InChIInChI=1S/C14H17BrO3/c1-14(2)8-17-12-6-10(4-3-5-16)11(15)7-13(12)18-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMCLKISADJYABKV-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal?
The IUPAC name of 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal (CID 117498435) is 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal.
What is the SMILES notation for 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal?
The canonical SMILES for 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal is CC1(C)COc2cc(Br)c(CCC=O)cc2OC1.
What is the InChIKey of 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal?
The InChIKey is MCLKISADJYABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-14(2)8-17-12-6-10(4-3-5-16)11(15)7-13(12)18-9-14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal?
3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal has a molecular weight of 313.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal is sourced from PubChem (CID 117498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).