5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO4 — CID 152538114

IUPAC5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)CCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C13H19NO4/c1-13(12(17)18)7-9(4-5-14(2)3)6-10(8-13)11(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYKYPMVAIUVZQTG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.37
Rot. Bonds5

About 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 152538114) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID152538114
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)CCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C13H19NO4/c1-13(12(17)18)7-9(4-5-14(2)3)6-10(8-13)11(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYKYPMVAIUVZQTG-UHFFFAOYSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 152538114) is 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CN(C)CCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YKYPMVAIUVZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(12(17)18)7-9(4-5-14(2)3)6-10(8-13)11(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 152538114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).