3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal

C12H14O4 — CID 117317870

IUPAC3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
SMILESO=CCCc1ccc2c(c1O)OCCCO2
InChIInChI=1S/C12H14O4/c13-6-1-3-9-4-5-10-12(11(9)14)16-8-2-7-15-10/h4-6,14H,1-3,7-8H2
InChIKeyNMTACQDNQGFLRK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.68
Rot. Bonds3

About 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal

3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal (PubChem CID 117317870) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal.

Molecular Properties

Compound Name3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
PubChem CID117317870
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
SMILESO=CCCc1ccc2c(c1O)OCCCO2
InChIInChI=1S/C12H14O4/c13-6-1-3-9-4-5-10-12(11(9)14)16-8-2-7-15-10/h4-6,14H,1-3,7-8H2
InChIKeyNMTACQDNQGFLRK-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
CID 117321525
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
5-(4-aminobutyl)-1,3-benzodioxol-4-ol
CID 117298514
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal?
The IUPAC name of 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal (CID 117317870) is 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal.
What is the SMILES notation for 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal?
The canonical SMILES for 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal is O=CCCc1ccc2c(c1O)OCCCO2.
What is the InChIKey of 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal?
The InChIKey is NMTACQDNQGFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-6-1-3-9-4-5-10-12(11(9)14)16-8-2-7-15-10/h4-6,14H,1-3,7-8H2.
What are the key properties of 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal?
3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal has a molecular weight of 222.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal is sourced from PubChem (CID 117317870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).