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

C13H19NO4 — CID 150559813

IUPAC5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCNCCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C13H19NO4/c1-3-14-5-4-9-6-10(11(15)16)8-13(2,7-9)12(17)18/h6-7,14H,3-5,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIJPMGMSIVFPBGK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds6

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

5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150559813) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150559813
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCNCCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C13H19NO4/c1-3-14-5-4-9-6-10(11(15)16)8-13(2,7-9)12(17)18/h6-7,14H,3-5,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIJPMGMSIVFPBGK-UHFFFAOYSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150559813) is 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCNCCC1=CC(C)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is IJPMGMSIVFPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-14-5-4-9-6-10(11(15)16)8-13(2,7-9)12(17)18/h6-7,14H,3-5,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).