6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde

C15H20O6 — CID 107263272

IUPAC6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESCCCCOCC(O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H20O6/c1-2-3-4-18-8-12(17)9-19-13-6-15-14(20-10-21-15)5-11(13)7-16/h5-7,12,17H,2-4,8-10H2,1H3
InChIKeyNMQXZJIARUHNJC-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.78
Rot. Bonds9

About 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde

6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 107263272) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
PubChem CID107263272
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESCCCCOCC(O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H20O6/c1-2-3-4-18-8-12(17)9-19-13-6-15-14(20-10-21-15)5-11(13)7-16/h5-7,12,17H,2-4,8-10H2,1H3
InChIKeyNMQXZJIARUHNJC-UHFFFAOYSA-N
XLogP1.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
2-(2-hydroxy-3-phenylmethoxypropoxy)-4-propoxybenzaldehyde
CID 113235685
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089

Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde (CID 107263272) is 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde is CCCCOCC(O)COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is NMQXZJIARUHNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-3-4-18-8-12(17)9-19-13-6-15-14(20-10-21-15)5-11(13)7-16/h5-7,12,17H,2-4,8-10H2,1H3.
What are the key properties of 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde?
6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 296.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 107263272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).