(6-methyl-1,3-benzodioxol-4-yl) acetate

C10H10O4 — CID 59796488

IUPAC(6-methyl-1,3-benzodioxol-4-yl) acetate
SMILESCC(=O)Oc1cc(C)cc2c1OCO2
InChIInChI=1S/C10H10O4/c1-6-3-8-10(13-5-12-8)9(4-6)14-7(2)11/h3-4H,5H2,1-2H3
InChIKeyNFKPVVHYNOYMFE-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.65
Rot. Bonds1

About (6-methyl-1,3-benzodioxol-4-yl) acetate

(6-methyl-1,3-benzodioxol-4-yl) acetate (PubChem CID 59796488) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (6-methyl-1,3-benzodioxol-4-yl) acetate.

Molecular Properties

Compound Name(6-methyl-1,3-benzodioxol-4-yl) acetate
PubChem CID59796488
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(6-methyl-1,3-benzodioxol-4-yl) acetate
SMILESCC(=O)Oc1cc(C)cc2c1OCO2
InChIInChI=1S/C10H10O4/c1-6-3-8-10(13-5-12-8)9(4-6)14-7(2)11/h3-4H,5H2,1-2H3
InChIKeyNFKPVVHYNOYMFE-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,3-benzodioxol-4-yl) acetate?
The IUPAC name of (6-methyl-1,3-benzodioxol-4-yl) acetate (CID 59796488) is (6-methyl-1,3-benzodioxol-4-yl) acetate.
What is the SMILES notation for (6-methyl-1,3-benzodioxol-4-yl) acetate?
The canonical SMILES for (6-methyl-1,3-benzodioxol-4-yl) acetate is CC(=O)Oc1cc(C)cc2c1OCO2.
What is the InChIKey of (6-methyl-1,3-benzodioxol-4-yl) acetate?
The InChIKey is NFKPVVHYNOYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-3-8-10(13-5-12-8)9(4-6)14-7(2)11/h3-4H,5H2,1-2H3.
What are the key properties of (6-methyl-1,3-benzodioxol-4-yl) acetate?
(6-methyl-1,3-benzodioxol-4-yl) acetate has a molecular weight of 194.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,3-benzodioxol-4-yl) acetate is sourced from PubChem (CID 59796488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).