6-(butoxymethyl)-3H-1,2-benzodioxole

C12H16O3 — CID 87586218

IUPAC6-(butoxymethyl)-3H-1,2-benzodioxole
SMILESCCCCOCc1ccc2c(c1)OOC2
InChIInChI=1S/C12H16O3/c1-2-3-6-13-8-10-4-5-11-9-14-15-12(11)7-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyPEKICGQGAHJOEX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.83
Rot. Bonds5

About 6-(butoxymethyl)-3H-1,2-benzodioxole

6-(butoxymethyl)-3H-1,2-benzodioxole (PubChem CID 87586218) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-(butoxymethyl)-3H-1,2-benzodioxole.

Molecular Properties

Compound Name6-(butoxymethyl)-3H-1,2-benzodioxole
PubChem CID87586218
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-(butoxymethyl)-3H-1,2-benzodioxole
SMILESCCCCOCc1ccc2c(c1)OOC2
InChIInChI=1S/C12H16O3/c1-2-3-6-13-8-10-4-5-11-9-14-15-12(11)7-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyPEKICGQGAHJOEX-UHFFFAOYSA-N
XLogP2.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(butoxymethyl)-3H-1,2-benzodioxole?
The IUPAC name of 6-(butoxymethyl)-3H-1,2-benzodioxole (CID 87586218) is 6-(butoxymethyl)-3H-1,2-benzodioxole.
What is the SMILES notation for 6-(butoxymethyl)-3H-1,2-benzodioxole?
The canonical SMILES for 6-(butoxymethyl)-3H-1,2-benzodioxole is CCCCOCc1ccc2c(c1)OOC2.
What is the InChIKey of 6-(butoxymethyl)-3H-1,2-benzodioxole?
The InChIKey is PEKICGQGAHJOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-6-13-8-10-4-5-11-9-14-15-12(11)7-10/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of 6-(butoxymethyl)-3H-1,2-benzodioxole?
6-(butoxymethyl)-3H-1,2-benzodioxole has a molecular weight of 208.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butoxymethyl)-3H-1,2-benzodioxole is sourced from PubChem (CID 87586218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).