3,4-dihydro-1,2-benzodioxin-6-yl acetate

C10H10O4 — CID 174250034

IUPAC3,4-dihydro-1,2-benzodioxin-6-yl acetate
SMILESCC(=O)Oc1ccc2c(c1)CCOO2
InChIInChI=1S/C10H10O4/c1-7(11)13-9-2-3-10-8(6-9)4-5-12-14-10/h2-3,6H,4-5H2,1H3
InChIKeyRIOQPLQLLBXMTM-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.48
Rot. Bonds1

About 3,4-dihydro-1,2-benzodioxin-6-yl acetate

3,4-dihydro-1,2-benzodioxin-6-yl acetate (PubChem CID 174250034) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3,4-dihydro-1,2-benzodioxin-6-yl acetate.

Molecular Properties

Compound Name3,4-dihydro-1,2-benzodioxin-6-yl acetate
PubChem CID174250034
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3,4-dihydro-1,2-benzodioxin-6-yl acetate
SMILESCC(=O)Oc1ccc2c(c1)CCOO2
InChIInChI=1S/C10H10O4/c1-7(11)13-9-2-3-10-8(6-9)4-5-12-14-10/h2-3,6H,4-5H2,1H3
InChIKeyRIOQPLQLLBXMTM-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1,2-benzodioxin-6-yl acetate?
The IUPAC name of 3,4-dihydro-1,2-benzodioxin-6-yl acetate (CID 174250034) is 3,4-dihydro-1,2-benzodioxin-6-yl acetate.
What is the SMILES notation for 3,4-dihydro-1,2-benzodioxin-6-yl acetate?
The canonical SMILES for 3,4-dihydro-1,2-benzodioxin-6-yl acetate is CC(=O)Oc1ccc2c(c1)CCOO2.
What is the InChIKey of 3,4-dihydro-1,2-benzodioxin-6-yl acetate?
The InChIKey is RIOQPLQLLBXMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)13-9-2-3-10-8(6-9)4-5-12-14-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 3,4-dihydro-1,2-benzodioxin-6-yl acetate?
3,4-dihydro-1,2-benzodioxin-6-yl acetate has a molecular weight of 194.19 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1,2-benzodioxin-6-yl acetate is sourced from PubChem (CID 174250034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).