1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO4 — CID 150682137

IUPAC1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCNC1=C(C(=O)O)CC(CC)(C(=O)O)C(C)=C1
InChIInChI=1S/C13H19NO4/c1-4-13(12(17)18)7-9(11(15)16)10(14-5-2)6-8(13)3/h6,14H,4-5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJICDXKDXXRFILV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.77
Rot. Bonds5

About 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150682137) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150682137
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCNC1=C(C(=O)O)CC(CC)(C(=O)O)C(C)=C1
InChIInChI=1S/C13H19NO4/c1-4-13(12(17)18)7-9(11(15)16)10(14-5-2)6-8(13)3/h6,14H,4-5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJICDXKDXXRFILV-UHFFFAOYSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150682137) is 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCNC1=C(C(=O)O)CC(CC)(C(=O)O)C(C)=C1.
What is the InChIKey of 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JICDXKDXXRFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-13(12(17)18)7-9(11(15)16)10(14-5-2)6-8(13)3/h6,14H,4-5,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150682137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).