5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H18O6 — CID 174685471

IUPAC5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOc1cccc(OC)c1C1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C17H18O6/c1-17(16(20)21)8-10(7-11(9-17)15(18)19)14-12(22-2)5-4-6-13(14)23-3/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRXMJOYBKNYMHF-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.59
Rot. Bonds5

About 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174685471) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174685471
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOc1cccc(OC)c1C1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C17H18O6/c1-17(16(20)21)8-10(7-11(9-17)15(18)19)14-12(22-2)5-4-6-13(14)23-3/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXRXMJOYBKNYMHF-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150214392
5-[(4-chlorophenyl)-hydroxymethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150288326
3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991680
5-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 70186189
8-methoxy-1-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057450
5-methoxy-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 21350616
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
3-(2,6-dimethoxyphenyl)pyridine-4-carboxylic acid
CID 112694211
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174685471) is 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COc1cccc(OC)c1C1=CC(C)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is XRXMJOYBKNYMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-17(16(20)21)8-10(7-11(9-17)15(18)19)14-12(22-2)5-4-6-13(14)23-3/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).