methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate

C10H12O4 — CID 89045331

IUPACmethyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)CC1=CC2OCOC2C=C1
InChIInChI=1S/C10H12O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4,8-9H,5-6H2,1H3
InChIKeyLRTNMQLOLAMNFS-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate

methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate (PubChem CID 89045331) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate
PubChem CID89045331
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)CC1=CC2OCOC2C=C1
InChIInChI=1S/C10H12O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4,8-9H,5-6H2,1H3
InChIKeyLRTNMQLOLAMNFS-UHFFFAOYSA-N
XLogP0.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate (CID 89045331) is methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate is COC(=O)CC1=CC2OCOC2C=C1.
What is the InChIKey of methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate?
The InChIKey is LRTNMQLOLAMNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4,8-9H,5-6H2,1H3.
What are the key properties of methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate?
methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate has a molecular weight of 196.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3a,7a-dihydro-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 89045331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).