ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate

C13H16O4 — CID 90181228

IUPACethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1ccc(C)c2c1OC(C)(C)O2
InChIInChI=1S/C13H16O4/c1-5-15-12(14)9-7-6-8(2)10-11(9)17-13(3,4)16-10/h6-7H,5H2,1-4H3
InChIKeyFQVVEWPJQJXXKN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.68
Rot. Bonds2

About ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate

ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate (PubChem CID 90181228) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
PubChem CID90181228
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1ccc(C)c2c1OC(C)(C)O2
InChIInChI=1S/C13H16O4/c1-5-15-12(14)9-7-6-8(2)10-11(9)17-13(3,4)16-10/h6-7H,5H2,1-4H3
InChIKeyFQVVEWPJQJXXKN-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate
CID 167742455
ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
CID 18943071
ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate (CID 90181228) is ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate is CCOC(=O)c1ccc(C)c2c1OC(C)(C)O2.
What is the InChIKey of ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate?
The InChIKey is FQVVEWPJQJXXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-15-12(14)9-7-6-8(2)10-11(9)17-13(3,4)16-10/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate?
ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 90181228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).