[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate

C48H93NO7 — CID 91295389

IUPAC[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)CC(C)(C)OCCC(C)(CC)OC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO7/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-45(51)54-42-43(37-39-49-44(50)41-47(4,5)55-40-38-48(6,10-3)53-7)56-46(52)36-34-32-30-28-26-24-22-20-18-16-14-12-9-2/h43H,8-42H2,1-7H3,(H,49,50)
InChIKeyNCKCWOVBPQXHNM-UHFFFAOYSA-N
MW796.27 g/mol
LogP13.30
Rot. Bonds42

About [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate

[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate (PubChem CID 91295389) has the molecular formula C48H93NO7 and a molecular weight of 796.27 g/mol. Its IUPAC name is [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
PubChem CID91295389
Molecular FormulaC48H93NO7
Molecular Weight796.27 g/mol
Exact Mass795.70
IUPAC Name[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)CC(C)(C)OCCC(C)(CC)OC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO7/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-45(51)54-42-43(37-39-49-44(50)41-47(4,5)55-40-38-48(6,10-3)53-7)56-46(52)36-34-32-30-28-26-24-22-20-18-16-14-12-9-2/h43H,8-42H2,1-7H3,(H,49,50)
InChIKeyNCKCWOVBPQXHNM-UHFFFAOYSA-N
XLogP13.30
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.27
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate with MolForge

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Related Compounds

[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
CID 143880290
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
2-undecanoyloxyhexyl undecanoate
CID 71464932
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate (CID 91295389) is [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCNC(=O)CC(C)(C)OCCC(C)(CC)OC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate?
The InChIKey is NCKCWOVBPQXHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO7/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-45(51)54-42-43(37-39-49-44(50)41-47(4,5)55-40-38-48(6,10-3)53-7)56-46(52)36-34-32-30-28-26-24-22-20-18-16-14-12-9-2/h43H,8-42H2,1-7H3,(H,49,50).
What are the key properties of [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate?
[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate has a molecular weight of 796.27 g/mol, XLogP of 13.30, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate is sourced from PubChem (CID 91295389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).