[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate

C35H68N2O5 — CID 153483284

IUPAC[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate
SMILESCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C35H68N2O5/c1-3-5-7-18-22-26-33(39)36-30-32(38)31-37-34(40)27-23-20-16-14-12-10-9-11-13-15-17-21-25-29-42-35(41)28-24-19-8-6-4-2/h32,38H,3-31H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyBISRVSCMBMUXFW-UHFFFAOYSA-N
MW596.94 g/mol
LogP8.31
Rot. Bonds32

About [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate

[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate (PubChem CID 153483284) has the molecular formula C35H68N2O5 and a molecular weight of 596.94 g/mol. Its IUPAC name is [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate.

Molecular Properties

Compound Name[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate
PubChem CID153483284
Molecular FormulaC35H68N2O5
Molecular Weight596.94 g/mol
Exact Mass596.51
IUPAC Name[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate
SMILESCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C35H68N2O5/c1-3-5-7-18-22-26-33(39)36-30-32(38)31-37-34(40)27-23-20-16-14-12-10-9-11-13-15-17-21-25-29-42-35(41)28-24-19-8-6-4-2/h32,38H,3-31H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyBISRVSCMBMUXFW-UHFFFAOYSA-N
XLogP8.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate with MolForge

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Related Compounds

[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate
CID 147853760
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
dodecyl 3-(octanoylamino)propanoate
CID 91714455
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965

Frequently Asked Questions

What is the IUPAC name of [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate?
The IUPAC name of [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate (CID 153483284) is [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate.
What is the SMILES notation for [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate?
The canonical SMILES for [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate is CCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate?
The InChIKey is BISRVSCMBMUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68N2O5/c1-3-5-7-18-22-26-33(39)36-30-32(38)31-37-34(40)27-23-20-16-14-12-10-9-11-13-15-17-21-25-29-42-35(41)28-24-19-8-6-4-2/h32,38H,3-31H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate?
[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate has a molecular weight of 596.94 g/mol, XLogP of 8.31, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate is sourced from PubChem (CID 153483284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).