2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate

C29H49NO4 — CID 174794063

IUPAC2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCN
InChIInChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-28(31)26-21-17-18-22-27(26)29(32)34-25-20-23-30/h17-18,21-22H,2-16,19-20,23-25,30H2,1H3
InChIKeyYQROIGVJQJVTNI-UHFFFAOYSA-N
MW475.71 g/mol
LogP7.61
Rot. Bonds22

About 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate

2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate (PubChem CID 174794063) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
PubChem CID174794063
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCN
InChIInChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-28(31)26-21-17-18-22-27(26)29(32)34-25-20-23-30/h17-18,21-22H,2-16,19-20,23-25,30H2,1H3
InChIKeyYQROIGVJQJVTNI-UHFFFAOYSA-N
XLogP7.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate (CID 174794063) is 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCN.
What is the InChIKey of 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The InChIKey is YQROIGVJQJVTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-28(31)26-21-17-18-22-27(26)29(32)34-25-20-23-30/h17-18,21-22H,2-16,19-20,23-25,30H2,1H3.
What are the key properties of 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate has a molecular weight of 475.71 g/mol, XLogP of 7.61, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174794063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).