ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

C12H16O4 — CID 74931985

IUPACethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C12H16O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-7,9-10H,4H2,1-3H3
InChIKeyLPZGLPOHDHBEMB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (PubChem CID 74931985) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
PubChem CID74931985
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC=CC2OC(C)(C)OC12
InChIInChI=1S/C12H16O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-7,9-10H,4H2,1-3H3
InChIKeyLPZGLPOHDHBEMB-UHFFFAOYSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (CID 74931985) is ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=CC=CC2OC(C)(C)OC12.
What is the InChIKey of ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is LPZGLPOHDHBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-7,9-10H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 74931985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).