methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate

C11H14O4 — CID 14414084

IUPACmethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC2OC(C)(C)OC2C=C1
InChIInChI=1S/C11H14O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h4-6,8-9H,1-3H3
InChIKeyZXLYIZCDFAEBLT-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds1

About methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate

methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14414084) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate
PubChem CID14414084
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=CC2OC(C)(C)OC2C=C1
InChIInChI=1S/C11H14O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h4-6,8-9H,1-3H3
InChIKeyZXLYIZCDFAEBLT-UHFFFAOYSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate (CID 14414084) is methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=CC2OC(C)(C)OC2C=C1.
What is the InChIKey of methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is ZXLYIZCDFAEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h4-6,8-9H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate?
methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14414084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).