6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid

C12H19NO2 — CID 172857041

IUPAC6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=C(C)C1N(C)C
InChIInChI=1S/C12H19NO2/c1-5-12(11(14)15)8-6-7-9(2)10(12)13(3)4/h6-8,10H,5H2,1-4H3,(H,14,15)
InChIKeyYVQCLUXVXVARCW-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.91
Rot. Bonds3

About 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid

6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 172857041) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID172857041
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=C(C)C1N(C)C
InChIInChI=1S/C12H19NO2/c1-5-12(11(14)15)8-6-7-9(2)10(12)13(3)4/h6-8,10H,5H2,1-4H3,(H,14,15)
InChIKeyYVQCLUXVXVARCW-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 172857041) is 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C(=O)O)C=CC=C(C)C1N(C)C.
What is the InChIKey of 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YVQCLUXVXVARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-12(11(14)15)8-6-7-9(2)10(12)13(3)4/h6-8,10H,5H2,1-4H3,(H,14,15).
What are the key properties of 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-ethyl-5-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 172857041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).