[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

C53H99NO9 — CID 171770888

IUPAC[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCC(CO)CC1)COC(=O)CCCCCCC
InChIInChI=1S/C53H99NO9/c1-5-9-13-17-21-31-50(56)60-42-47(43-61-51(57)32-22-18-14-10-6-2)29-25-27-39-54(49-37-35-46(41-55)36-38-49)40-28-26-30-48(44-62-52(58)33-23-19-15-11-7-3)45-63-53(59)34-24-20-16-12-8-4/h46-49,55H,5-45H2,1-4H3
InChIKeyULCPHNVCIWAICE-UHFFFAOYSA-N
MW894.37 g/mol
LogP13.03
Rot. Bonds44

About [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 171770888) has the molecular formula C53H99NO9 and a molecular weight of 894.37 g/mol. Its IUPAC name is [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

Compound Name[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
PubChem CID171770888
Molecular FormulaC53H99NO9
Molecular Weight894.37 g/mol
Exact Mass893.73
IUPAC Name[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCC(CO)CC1)COC(=O)CCCCCCC
InChIInChI=1S/C53H99NO9/c1-5-9-13-17-21-31-50(56)60-42-47(43-61-51(57)32-22-18-14-10-6-2)29-25-27-39-54(49-37-35-46(41-55)36-38-49)40-28-26-30-48(44-62-52(58)33-23-19-15-11-7-3)45-63-53(59)34-24-20-16-12-8-4/h46-49,55H,5-45H2,1-4H3
InChIKeyULCPHNVCIWAICE-UHFFFAOYSA-N
XLogP13.03
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.37
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857923

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The IUPAC name of [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 171770888) is [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.
What is the SMILES notation for [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The canonical SMILES for [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCC(CO)CC1)COC(=O)CCCCCCC.
What is the InChIKey of [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The InChIKey is ULCPHNVCIWAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99NO9/c1-5-9-13-17-21-31-50(56)60-42-47(43-61-51(57)32-22-18-14-10-6-2)29-25-27-39-54(49-37-35-46(41-55)36-38-49)40-28-26-30-48(44-62-52(58)33-23-19-15-11-7-3)45-63-53(59)34-24-20-16-12-8-4/h46-49,55H,5-45H2,1-4H3.
What are the key properties of [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 894.37 g/mol, XLogP of 13.03, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 171770888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).