3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate

C50H98FNO6 — CID 171564208

IUPAC3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)CCCCCN(CCCCCOF)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C50H98FNO6/c1-5-9-13-16-18-24-34-47(32-22-15-11-7-3)39-44-56-49(54)36-25-19-28-40-52(41-29-20-30-42-58-51)45-48(53)35-26-27-37-50(55)57-43-38-46(31-21-12-8-4)33-23-17-14-10-6-2/h46-48,53H,5-45H2,1-4H3
InChIKeyCODJFKXYZSYKJD-UHFFFAOYSA-N
MW828.33 g/mol
LogP14.60
Rot. Bonds47

About 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate

3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate (PubChem CID 171564208) has the molecular formula C50H98FNO6 and a molecular weight of 828.33 g/mol. Its IUPAC name is 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate.

Molecular Properties

Compound Name3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate
PubChem CID171564208
Molecular FormulaC50H98FNO6
Molecular Weight828.33 g/mol
Exact Mass827.74
IUPAC Name3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)CCCCCN(CCCCCOF)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C50H98FNO6/c1-5-9-13-16-18-24-34-47(32-22-15-11-7-3)39-44-56-49(54)36-25-19-28-40-52(41-29-20-30-42-58-51)45-48(53)35-26-27-37-50(55)57-43-38-46(31-21-12-8-4)33-23-17-14-10-6-2/h46-48,53H,5-45H2,1-4H3
InChIKeyCODJFKXYZSYKJD-UHFFFAOYSA-N
XLogP14.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.33
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate?
The IUPAC name of 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate (CID 171564208) is 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate.
What is the SMILES notation for 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate?
The canonical SMILES for 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate is CCCCCCCCC(CCCCCC)CCOC(=O)CCCCCN(CCCCCOF)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.
What is the InChIKey of 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate?
The InChIKey is CODJFKXYZSYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98FNO6/c1-5-9-13-16-18-24-34-47(32-22-15-11-7-3)39-44-56-49(54)36-25-19-28-40-52(41-29-20-30-42-58-51)45-48(53)35-26-27-37-50(55)57-43-38-46(31-21-12-8-4)33-23-17-14-10-6-2/h46-48,53H,5-45H2,1-4H3.
What are the key properties of 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate?
3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate has a molecular weight of 828.33 g/mol, XLogP of 14.60, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate is sourced from PubChem (CID 171564208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).