1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate

C50H91NO7 — CID 177352921

IUPAC1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
SMILESCCCCCCCCCCOCC(COCCCCCCCCCC)OC(=O)CCCN(CCCCO)CCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H91NO7/c1-6-8-10-12-14-16-19-25-38-55-42-48(43-56-39-26-20-17-15-13-11-9-7-2)58-49(53)29-28-36-51(35-23-24-37-52)34-22-18-21-27-40-57-50(54)45(5)47-32-30-46(31-33-47)41-44(3)4/h30-33,44-45,48,52H,6-29,34-43H2,1-5H3
InChIKeyFDHPRHUJOBJPIL-UHFFFAOYSA-N
MW818.28 g/mol
LogP12.17
Rot. Bonds42

About 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate

1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate (PubChem CID 177352921) has the molecular formula C50H91NO7 and a molecular weight of 818.28 g/mol. Its IUPAC name is 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate.

Molecular Properties

Compound Name1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
PubChem CID177352921
Molecular FormulaC50H91NO7
Molecular Weight818.28 g/mol
Exact Mass817.68
IUPAC Name1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
SMILESCCCCCCCCCCOCC(COCCCCCCCCCC)OC(=O)CCCN(CCCCO)CCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H91NO7/c1-6-8-10-12-14-16-19-25-38-55-42-48(43-56-39-26-20-17-15-13-11-9-7-2)58-49(53)29-28-36-51(35-23-24-37-52)34-22-18-21-27-40-57-50(54)45(5)47-32-30-46(31-33-47)41-44(3)4/h30-33,44-45,48,52H,6-29,34-43H2,1-5H3
InChIKeyFDHPRHUJOBJPIL-UHFFFAOYSA-N
XLogP12.17
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.28
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate with MolForge

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Related Compounds

heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
CID 177352859
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177352986
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
CID 11193686
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol
CID 163381173
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737

Frequently Asked Questions

What is the IUPAC name of 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate?
The IUPAC name of 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate (CID 177352921) is 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate.
What is the SMILES notation for 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate?
The canonical SMILES for 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate is CCCCCCCCCCOCC(COCCCCCCCCCC)OC(=O)CCCN(CCCCO)CCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate?
The InChIKey is FDHPRHUJOBJPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO7/c1-6-8-10-12-14-16-19-25-38-55-42-48(43-56-39-26-20-17-15-13-11-9-7-2)58-49(53)29-28-36-51(35-23-24-37-52)34-22-18-21-27-40-57-50(54)45(5)47-32-30-46(31-33-47)41-44(3)4/h30-33,44-45,48,52H,6-29,34-43H2,1-5H3.
What are the key properties of 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate?
1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate has a molecular weight of 818.28 g/mol, XLogP of 12.17, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate is sourced from PubChem (CID 177352921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).