3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate

C46H79NO4 — CID 170937753

IUPAC3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)Cc1ccccc1
InChIInChI=1S/C46H79NO4/c1-6-8-17-25-39(26-18-9-7-2)32-36-50-43(48)29-21-12-10-14-23-34-47(38-40-27-19-16-20-28-40)35-24-15-11-13-22-30-44(49)51-42-37-41-31-33-46(42,5)45(41,3)4/h16,19-20,27-28,39,41-42H,6-15,17-18,21-26,29-38H2,1-5H3/t41-,42+,46+/m0/s1
InChIKeyLYIUDUDPLXXIDN-VLIKKJPDSA-N
MW710.14 g/mol
LogP12.64
Rot. Bonds30

About 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate

3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate (PubChem CID 170937753) has the molecular formula C46H79NO4 and a molecular weight of 710.14 g/mol. Its IUPAC name is 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
PubChem CID170937753
Molecular FormulaC46H79NO4
Molecular Weight710.14 g/mol
Exact Mass709.60
IUPAC Name3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)Cc1ccccc1
InChIInChI=1S/C46H79NO4/c1-6-8-17-25-39(26-18-9-7-2)32-36-50-43(48)29-21-12-10-14-23-34-47(38-40-27-19-16-20-28-40)35-24-15-11-13-22-30-44(49)51-42-37-41-31-33-46(42,5)45(41,3)4/h16,19-20,27-28,39,41-42H,6-15,17-18,21-26,29-38H2,1-5H3/t41-,42+,46+/m0/s1
InChIKeyLYIUDUDPLXXIDN-VLIKKJPDSA-N
XLogP12.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.14
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The IUPAC name of 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate (CID 170937753) is 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)Cc1ccccc1.
What is the InChIKey of 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
The InChIKey is LYIUDUDPLXXIDN-VLIKKJPDSA-N. The full InChI is InChI=1S/C46H79NO4/c1-6-8-17-25-39(26-18-9-7-2)32-36-50-43(48)29-21-12-10-14-23-34-47(38-40-27-19-16-20-28-40)35-24-15-11-13-22-30-44(49)51-42-37-41-31-33-46(42,5)45(41,3)4/h16,19-20,27-28,39,41-42H,6-15,17-18,21-26,29-38H2,1-5H3/t41-,42+,46+/m0/s1.
What are the key properties of 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate?
3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate has a molecular weight of 710.14 g/mol, XLogP of 12.64, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate is sourced from PubChem (CID 170937753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).