6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde

C13H16O5 — CID 62228686

IUPAC6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCCCCO)OCO2
InChIInChI=1S/C13H16O5/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8,14H,1-5,9H2
InChIKeyRQJNPVWUNJBZIA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.77
Rot. Bonds7

About 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde

6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 62228686) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
PubChem CID62228686
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCCCCO)OCO2
InChIInChI=1S/C13H16O5/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8,14H,1-5,9H2
InChIKeyRQJNPVWUNJBZIA-UHFFFAOYSA-N
XLogP1.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
CID 107263272

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde (CID 62228686) is 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCCCCCO)OCO2.
What is the InChIKey of 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is RQJNPVWUNJBZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8,14H,1-5,9H2.
What are the key properties of 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde?
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 252.27 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 62228686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).