6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde

C12H10O4 — CID 121001988

IUPAC6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
SMILESC=C=CCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C12H10O4/c1-2-3-4-14-10-6-12-11(15-8-16-12)5-9(10)7-13/h3,5-7H,1,4,8H2
InChIKeyHAEKNNMZTQGNBY-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.95
Rot. Bonds4

About 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde

6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde (PubChem CID 121001988) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
PubChem CID121001988
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
SMILESC=C=CCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C12H10O4/c1-2-3-4-14-10-6-12-11(15-8-16-12)5-9(10)7-13/h3,5-7H,1,4,8H2
InChIKeyHAEKNNMZTQGNBY-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
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
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774

Frequently Asked Questions

What is the IUPAC name of 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde (CID 121001988) is 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde is C=C=CCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is HAEKNNMZTQGNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-3-4-14-10-6-12-11(15-8-16-12)5-9(10)7-13/h3,5-7H,1,4,8H2.
What are the key properties of 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde?
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 218.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 121001988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).