1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole

C16H22N2O6 — CID 174294245

IUPAC1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole
SMILESCOCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C.Cc1ccn[nH]1
InChIInChI=1S/C12H16O6.C4H6N2/c1-8-9(10(13)14)4-3-5-12(8,11(15)16)18-7-6-17-2;1-4-2-3-5-6-4/h3-5,8H,6-7H2,1-2H3,(H,13,14)(H,15,16);2-3H,1H3,(H,5,6)
InChIKeyKEUOLKPGWNWKQZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.41
Rot. Bonds6

About 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole

1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole (PubChem CID 174294245) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole
PubChem CID174294245
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole
SMILESCOCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C.Cc1ccn[nH]1
InChIInChI=1S/C12H16O6.C4H6N2/c1-8-9(10(13)14)4-3-5-12(8,11(15)16)18-7-6-17-2;1-4-2-3-5-6-4/h3-5,8H,6-7H2,1-2H3,(H,13,14)(H,15,16);2-3H,1H3,(H,5,6)
InChIKeyKEUOLKPGWNWKQZ-UHFFFAOYSA-N
XLogP1.41
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole?
The IUPAC name of 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole (CID 174294245) is 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole.
What is the SMILES notation for 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole?
The canonical SMILES for 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole is COCCOC1(C(=O)O)C=CC=C(C(=O)O)C1C.Cc1ccn[nH]1.
What is the InChIKey of 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole?
The InChIKey is KEUOLKPGWNWKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6.C4H6N2/c1-8-9(10(13)14)4-3-5-12(8,11(15)16)18-7-6-17-2;1-4-2-3-5-6-4/h3-5,8H,6-7H2,1-2H3,(H,13,14)(H,15,16);2-3H,1H3,(H,5,6).
What are the key properties of 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole?
1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole has a molecular weight of 338.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole is sourced from PubChem (CID 174294245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).