N-(2-pentoxy-3-trityloxypropyl)dodecanamide

C39H55NO3 — CID 11093112

IUPACN-(2-pentoxy-3-trityloxypropyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC
InChIInChI=1S/C39H55NO3/c1-3-5-7-8-9-10-11-12-22-30-38(41)40-32-37(42-31-23-6-4-2)33-43-39(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-29,37H,3-12,22-23,30-33H2,1-2H3,(H,40,41)
InChIKeyPAVLBUNSRDOGDE-UHFFFAOYSA-N
MW585.87 g/mol
LogP9.61
Rot. Bonds23

About N-(2-pentoxy-3-trityloxypropyl)dodecanamide

N-(2-pentoxy-3-trityloxypropyl)dodecanamide (PubChem CID 11093112) has the molecular formula C39H55NO3 and a molecular weight of 585.87 g/mol. Its IUPAC name is N-(2-pentoxy-3-trityloxypropyl)dodecanamide.

Molecular Properties

Compound NameN-(2-pentoxy-3-trityloxypropyl)dodecanamide
PubChem CID11093112
Molecular FormulaC39H55NO3
Molecular Weight585.87 g/mol
Exact Mass585.42
IUPAC NameN-(2-pentoxy-3-trityloxypropyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)NCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC
InChIInChI=1S/C39H55NO3/c1-3-5-7-8-9-10-11-12-22-30-38(41)40-32-37(42-31-23-6-4-2)33-43-39(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-29,37H,3-12,22-23,30-33H2,1-2H3,(H,40,41)
InChIKeyPAVLBUNSRDOGDE-UHFFFAOYSA-N
XLogP9.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371

Frequently Asked Questions

What is the IUPAC name of N-(2-pentoxy-3-trityloxypropyl)dodecanamide?
The IUPAC name of N-(2-pentoxy-3-trityloxypropyl)dodecanamide (CID 11093112) is N-(2-pentoxy-3-trityloxypropyl)dodecanamide.
What is the SMILES notation for N-(2-pentoxy-3-trityloxypropyl)dodecanamide?
The canonical SMILES for N-(2-pentoxy-3-trityloxypropyl)dodecanamide is CCCCCCCCCCCC(=O)NCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC.
What is the InChIKey of N-(2-pentoxy-3-trityloxypropyl)dodecanamide?
The InChIKey is PAVLBUNSRDOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO3/c1-3-5-7-8-9-10-11-12-22-30-38(41)40-32-37(42-31-23-6-4-2)33-43-39(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-29,37H,3-12,22-23,30-33H2,1-2H3,(H,40,41).
What are the key properties of N-(2-pentoxy-3-trityloxypropyl)dodecanamide?
N-(2-pentoxy-3-trityloxypropyl)dodecanamide has a molecular weight of 585.87 g/mol, XLogP of 9.61, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pentoxy-3-trityloxypropyl)dodecanamide is sourced from PubChem (CID 11093112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).