3-(4H-1,3-benzodioxin-8-yl)propanal

C11H12O3 — CID 117282869

IUPAC3-(4H-1,3-benzodioxin-8-yl)propanal
SMILESO=CCCc1cccc2c1OCOC2
InChIInChI=1S/C11H12O3/c12-6-2-5-9-3-1-4-10-7-13-8-14-11(9)10/h1,3-4,6H,2,5,7-8H2
InChIKeyQNCSTWXFKRAMAD-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.68
Rot. Bonds3

About 3-(4H-1,3-benzodioxin-8-yl)propanal

3-(4H-1,3-benzodioxin-8-yl)propanal (PubChem CID 117282869) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(4H-1,3-benzodioxin-8-yl)propanal.

Molecular Properties

Compound Name3-(4H-1,3-benzodioxin-8-yl)propanal
PubChem CID117282869
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(4H-1,3-benzodioxin-8-yl)propanal
SMILESO=CCCc1cccc2c1OCOC2
InChIInChI=1S/C11H12O3/c12-6-2-5-9-3-1-4-10-7-13-8-14-11(9)10/h1,3-4,6H,2,5,7-8H2
InChIKeyQNCSTWXFKRAMAD-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.68
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

2-(4H-1,3-benzodioxin-8-yl)acetaldehyde
CID 83874823
2-(4H-1,3-benzodioxin-8-yl)ethanamine
CID 82409644
1-(4H-1,3-benzodioxin-8-ylmethyl)cyclopropan-1-ol
CID 117294676
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propanal
CID 117311200
3-(4H-1,3-benzodioxin-8-yl)-2-methylpropan-1-amine
CID 83883224
8-[(Z)-prop-1-enyl]-4H-1,3-benzodioxine
CID 143586852
2-(3,5-dihydro-2H-1,4-benzodioxepin-9-yl)acetic acid
CID 83834040
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
(3S)-5-(4H-1,3-benzodioxin-8-yl)-3-methylpiperazin-2-one
CID 82383520
3-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)propanal
CID 117291918
4-propyl-6H-benzo[c][1]benzoxepin-11-one
CID 139748970

Frequently Asked Questions

What is the IUPAC name of 3-(4H-1,3-benzodioxin-8-yl)propanal?
The IUPAC name of 3-(4H-1,3-benzodioxin-8-yl)propanal (CID 117282869) is 3-(4H-1,3-benzodioxin-8-yl)propanal.
What is the SMILES notation for 3-(4H-1,3-benzodioxin-8-yl)propanal?
The canonical SMILES for 3-(4H-1,3-benzodioxin-8-yl)propanal is O=CCCc1cccc2c1OCOC2.
What is the InChIKey of 3-(4H-1,3-benzodioxin-8-yl)propanal?
The InChIKey is QNCSTWXFKRAMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-6-2-5-9-3-1-4-10-7-13-8-14-11(9)10/h1,3-4,6H,2,5,7-8H2.
What are the key properties of 3-(4H-1,3-benzodioxin-8-yl)propanal?
3-(4H-1,3-benzodioxin-8-yl)propanal has a molecular weight of 192.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-1,3-benzodioxin-8-yl)propanal is sourced from PubChem (CID 117282869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).