6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde

C14H18O5 — CID 106453045

IUPAC6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCC(C)COCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H18O5/c1-10(2)8-16-3-4-17-12-6-14-13(18-9-19-14)5-11(12)7-15/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyVSWIBEFACZMTRT-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.28
Rot. Bonds7

About 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde

6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 106453045) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID106453045
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCC(C)COCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H18O5/c1-10(2)8-16-3-4-17-12-6-14-13(18-9-19-14)5-11(12)7-15/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyVSWIBEFACZMTRT-UHFFFAOYSA-N
XLogP2.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
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-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
CID 107263272
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 114528031
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde (CID 106453045) is 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde is CC(C)COCCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is VSWIBEFACZMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-10(2)8-16-3-4-17-12-6-14-13(18-9-19-14)5-11(12)7-15/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 266.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 106453045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).