N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide

C47H93NO4 — CID 10700160

IUPACN-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
SMILESCCCCCCCCCCCCCCOC[C@@H](CNC(=O)C(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)47(50)48-43-45(52-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-51-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,48,50)/t45-/m1/s1
InChIKeyARELNBGFWJRMCR-WBVITSLISA-N
MW736.26 g/mol
LogP14.57
Rot. Bonds45

About N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide

N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide (PubChem CID 10700160) has the molecular formula C47H93NO4 and a molecular weight of 736.26 g/mol. Its IUPAC name is N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide.

Molecular Properties

Compound NameN-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
PubChem CID10700160
Molecular FormulaC47H93NO4
Molecular Weight736.26 g/mol
Exact Mass735.71
IUPAC NameN-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
SMILESCCCCCCCCCCCCCCOC[C@@H](CNC(=O)C(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)47(50)48-43-45(52-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-51-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,48,50)/t45-/m1/s1
InChIKeyARELNBGFWJRMCR-WBVITSLISA-N
XLogP14.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.26
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
CID 134242426
2,3-didecoxypropyl decanoate
CID 87344729
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
CID 160767602
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide?
The IUPAC name of N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide (CID 10700160) is N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide.
What is the SMILES notation for N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide?
The canonical SMILES for N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide is CCCCCCCCCCCCCCOC[C@@H](CNC(=O)C(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide?
The InChIKey is ARELNBGFWJRMCR-WBVITSLISA-N. The full InChI is InChI=1S/C47H93NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)47(50)48-43-45(52-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-51-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3,(H,48,50)/t45-/m1/s1.
What are the key properties of N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide?
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide has a molecular weight of 736.26 g/mol, XLogP of 14.57, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide is sourced from PubChem (CID 10700160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).