3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate

C47H93NO6 — CID 174364235

IUPAC3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCO)CC(CO)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C47H93NO6/c1-5-9-13-15-21-29-43(27-19-11-7-3)34-39-53-46(51)32-23-17-18-26-36-48(37-38-49)41-45(42-50)31-24-25-33-47(52)54-40-35-44(28-20-12-8-4)30-22-16-14-10-6-2/h43-45,49-50H,5-42H2,1-4H3
InChIKeyWBZJUVPDYJNEGE-UHFFFAOYSA-N
MW768.26 g/mol
LogP12.38
Rot. Bonds43

About 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate

3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate (PubChem CID 174364235) has the molecular formula C47H93NO6 and a molecular weight of 768.26 g/mol. Its IUPAC name is 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate.

Molecular Properties

Compound Name3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
PubChem CID174364235
Molecular FormulaC47H93NO6
Molecular Weight768.26 g/mol
Exact Mass767.70
IUPAC Name3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCO)CC(CO)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C47H93NO6/c1-5-9-13-15-21-29-43(27-19-11-7-3)34-39-53-46(51)32-23-17-18-26-36-48(37-38-49)41-45(42-50)31-24-25-33-47(52)54-40-35-44(28-20-12-8-4)30-22-16-14-10-6-2/h43-45,49-50H,5-42H2,1-4H3
InChIKeyWBZJUVPDYJNEGE-UHFFFAOYSA-N
XLogP12.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.26
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate with MolForge

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Related Compounds

3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760

Frequently Asked Questions

What is the IUPAC name of 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate?
The IUPAC name of 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate (CID 174364235) is 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate.
What is the SMILES notation for 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate?
The canonical SMILES for 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCO)CC(CO)CCCCC(=O)OCCC(CCCCC)CCCCCCC.
What is the InChIKey of 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate?
The InChIKey is WBZJUVPDYJNEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO6/c1-5-9-13-15-21-29-43(27-19-11-7-3)34-39-53-46(51)32-23-17-18-26-36-48(37-38-49)41-45(42-50)31-24-25-33-47(52)54-40-35-44(28-20-12-8-4)30-22-16-14-10-6-2/h43-45,49-50H,5-42H2,1-4H3.
What are the key properties of 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate?
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate has a molecular weight of 768.26 g/mol, XLogP of 12.38, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate is sourced from PubChem (CID 174364235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).