2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate

C20H31NO4 — CID 6421402

IUPAC2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H31NO4/c1-4-7-8-11-15-24-19(22)17-12-9-10-13-18(17)20(23)25-16-14-21(5-2)6-3/h9-10,12-13H,4-8,11,14-16H2,1-3H3
InChIKeyQHBOYRAHOWRRGL-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.92
Rot. Bonds12

About 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate

2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate (PubChem CID 6421402) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
PubChem CID6421402
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H31NO4/c1-4-7-8-11-15-24-19(22)17-12-9-10-13-18(17)20(23)25-16-14-21(5-2)6-3/h9-10,12-13H,4-8,11,14-16H2,1-3H3
InChIKeyQHBOYRAHOWRRGL-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate (CID 6421402) is 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCCN(CC)CC.
What is the InChIKey of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate?
The InChIKey is QHBOYRAHOWRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-7-8-11-15-24-19(22)17-12-9-10-13-18(17)20(23)25-16-14-21(5-2)6-3/h9-10,12-13H,4-8,11,14-16H2,1-3H3.
What are the key properties of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate?
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate has a molecular weight of 349.47 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6421402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).