3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal

C15H20O3 — CID 117373816

IUPAC3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C15H20O3/c1-11(6-7-16)12-4-5-13-14(8-12)18-10-15(2,3)9-17-13/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyAQJSSQAKMSQODJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.18
Rot. Bonds3

About 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal

3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal (PubChem CID 117373816) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
PubChem CID117373816
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C15H20O3/c1-11(6-7-16)12-4-5-13-14(8-12)18-10-15(2,3)9-17-13/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyAQJSSQAKMSQODJ-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.18
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-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
CID 117311166
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(4-iodophenyl)butanal
CID 101197273
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal?
The IUPAC name of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal (CID 117373816) is 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal.
What is the SMILES notation for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal?
The canonical SMILES for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal is CC(CC=O)c1ccc2c(c1)OCC(C)(C)CO2.
What is the InChIKey of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal?
The InChIKey is AQJSSQAKMSQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(6-7-16)12-4-5-13-14(8-12)18-10-15(2,3)9-17-13/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal?
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal has a molecular weight of 248.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal is sourced from PubChem (CID 117373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).