N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide

C27H55NO2 — CID 162756117

IUPACN-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CC
InChIInChI=1S/C27H55NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-22-27(5,6)24-30-23-26(3,4)8-2/h7-24H2,1-6H3,(H,28,29)
InChIKeyYRICWUQSOTWPLH-UHFFFAOYSA-N
MW425.74 g/mol
LogP8.06
Rot. Bonds21

About N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide

N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide (PubChem CID 162756117) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
PubChem CID162756117
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC NameN-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CC
InChIInChI=1S/C27H55NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-22-27(5,6)24-30-23-26(3,4)8-2/h7-24H2,1-6H3,(H,28,29)
InChIKeyYRICWUQSOTWPLH-UHFFFAOYSA-N
XLogP8.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
CID 170966316
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
CID 171529103
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
N-[3-[3-[[2-[methoxy(methyl)amino]acetyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide
CID 170129030
N-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
N-(5-bromo-2,2-dimethylpentyl)heptanamide
CID 106145537
N-[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-3-methylbutanamide
CID 129177621
methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170014652
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616
N-[3-(2-ethyl-2,4-dimethylpentoxy)-2,2-dimethylpropyl]butanamide
CID 178123006
N-[2-ethyl-2-(hydroxymethyl)butyl]octanamide
CID 113331570
N-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropyl]propanamide
CID 130332874

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide?
The IUPAC name of N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide (CID 162756117) is N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide.
What is the SMILES notation for N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide?
The canonical SMILES for N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CC.
What is the InChIKey of N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide?
The InChIKey is YRICWUQSOTWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-22-27(5,6)24-30-23-26(3,4)8-2/h7-24H2,1-6H3,(H,28,29).
What are the key properties of N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide?
N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide has a molecular weight of 425.74 g/mol, XLogP of 8.06, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide is sourced from PubChem (CID 162756117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).