1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid

C14H14O5 — CID 117409795

IUPAC1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
SMILESO=Cc1ccc(C2(C(=O)O)CCC2)c2c1OCCO2
InChIInChI=1S/C14H14O5/c15-8-9-2-3-10(12-11(9)18-6-7-19-12)14(13(16)17)4-1-5-14/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyGOGJNTXWUUDXRN-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.78
Rot. Bonds3

About 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid

1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117409795) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117409795
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
SMILESO=Cc1ccc(C2(C(=O)O)CCC2)c2c1OCCO2
InChIInChI=1S/C14H14O5/c15-8-9-2-3-10(12-11(9)18-6-7-19-12)14(13(16)17)4-1-5-14/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyGOGJNTXWUUDXRN-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117407478
1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
CID 117378661
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
1-(2-formyl-5-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117294459
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445

Frequently Asked Questions

What is the IUPAC name of 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid (CID 117409795) is 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid is O=Cc1ccc(C2(C(=O)O)CCC2)c2c1OCCO2.
What is the InChIKey of 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is GOGJNTXWUUDXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-8-9-2-3-10(12-11(9)18-6-7-19-12)14(13(16)17)4-1-5-14/h2-3,8H,1,4-7H2,(H,16,17).
What are the key properties of 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117409795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).