2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde

C10H10O3 — CID 148940071

IUPAC2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
SMILESO=CCC1=CC2=C(CC1)OC=CO2
InChIInChI=1S/C10H10O3/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h4-7H,1-3H2
InChIKeyPNSKBYDQRAUKPD-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.03
Rot. Bonds2

About 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde

2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde (PubChem CID 148940071) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
PubChem CID148940071
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
SMILESO=CCC1=CC2=C(CC1)OC=CO2
InChIInChI=1S/C10H10O3/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h4-7H,1-3H2
InChIKeyPNSKBYDQRAUKPD-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.03
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

5,7-Dihydrochromen-6-one
CID 19760469
1,3-Dihydrobenzo[c]chromen-2-one
CID 54257700
5,6,8,8a-Tetrahydrochromen-7-one
CID 54394606
3-(1,4-Dioxin-2-yl)cyclohex-2-en-1-one
CID 57166036
2,3,4,6-Tetrahydrochromen-6-ide-2-carbaldehyde;yttrium
CID 59118170
2-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
CID 87135812
7-(Methoxymethyl)-5,6-dihydrochromen-4-one
CID 129145777
3-(2H-pyran-3-yl)propanal
CID 140707983
1,2,3,6-Tetrahydroxanthen-6-ide-4-carbaldehyde;yttrium
CID 140875307
2-(5H-chromen-5-yl)acetaldehyde
CID 149715601
5,6-Dihydrochromen-7-one
CID 160546953
6,7-dihydro-5H-chromene-8-carbaldehyde
CID 174470259

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The IUPAC name of 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde (CID 148940071) is 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde.
What is the SMILES notation for 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The canonical SMILES for 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde is O=CCC1=CC2=C(CC1)OC=CO2.
What is the InChIKey of 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The InChIKey is PNSKBYDQRAUKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h4-7H,1-3H2.
What are the key properties of 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde has a molecular weight of 178.19 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydro-1,4-benzodioxin-6-yl)acetaldehyde is sourced from PubChem (CID 148940071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).