5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid

C12H14O5 — CID 156872680

IUPAC5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1OCC(C)(C)O2
InChIInChI=1S/C12H14O5/c1-12(2)6-16-10-8(15-3)4-7(11(13)14)5-9(10)17-12/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyXTXBQXTXNVCTGE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.94
Rot. Bonds2

About 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid

5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid (PubChem CID 156872680) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
PubChem CID156872680
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1OCC(C)(C)O2
InChIInChI=1S/C12H14O5/c1-12(2)6-16-10-8(15-3)4-7(11(13)14)5-9(10)17-12/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyXTXBQXTXNVCTGE-UHFFFAOYSA-N
XLogP1.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
CID 142642742
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
CID 156689031
1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257314
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482631
2,2-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3H-1-benzofuran-6-carboxylic acid
CID 67482810
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 160726810

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid (CID 156872680) is 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid is COc1cc(C(=O)O)cc2c1OCC(C)(C)O2.
What is the InChIKey of 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is XTXBQXTXNVCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2)6-16-10-8(15-3)4-7(11(13)14)5-9(10)17-12/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid?
5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 156872680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).