(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate

C11H12O4 — CID 91551144

IUPAC(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C11H12O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4-6H,1-3H3
InChIKeyYBNQZPVWBMPSMG-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.12
Rot. Bonds1

About (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate

(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate (PubChem CID 91551144) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
PubChem CID91551144
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C11H12O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4-6H,1-3H3
InChIKeyYBNQZPVWBMPSMG-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
CID 21481699
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate
CID 88726504
methyl N-(2,2-dimethyl-1,3-benzodioxol-4-yl)carbamate;hydrochloride
CID 140552270
acetyl-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]carbamic acid
CID 163562870
spiro[piperidine-4,9'-xanthene]-4'-yl acetate
CID 70579384
2,6-diacetyloxybenzoic acid
CID 10007406
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
2H-chromen-5-yl acetate
CID 13170301
1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
CID 13323732
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999
[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl] acetate
CID 67978627
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate (CID 91551144) is (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate is CC(=O)Oc1cccc2c1OC(C)(C)O2.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate?
The InChIKey is YBNQZPVWBMPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4-6H,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate?
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate has a molecular weight of 208.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-4-yl) acetate is sourced from PubChem (CID 91551144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).