2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid

C12H14O4 — CID 86725233

IUPAC2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1OC(C)(C)OC2
InChIInChI=1S/C12H14O4/c1-7-4-8(11(13)14)5-9-6-15-12(2,3)16-10(7)9/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyHLAHASYAHPLJHC-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.34
Rot. Bonds1

About 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid

2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid (PubChem CID 86725233) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid
PubChem CID86725233
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1OC(C)(C)OC2
InChIInChI=1S/C12H14O4/c1-7-4-8(11(13)14)5-9-6-15-12(2,3)16-10(7)9/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyHLAHASYAHPLJHC-UHFFFAOYSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid?
The IUPAC name of 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid (CID 86725233) is 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid?
The canonical SMILES for 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid is Cc1cc(C(=O)O)cc2c1OC(C)(C)OC2.
What is the InChIKey of 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid?
The InChIKey is HLAHASYAHPLJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-8(11(13)14)5-9-6-15-12(2,3)16-10(7)9/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid?
2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8-trimethyl-4H-1,3-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 86725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).