N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide

C27H55NO3 — CID 145405657

IUPACN-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)OCCC(C)(C)O
InChIInChI=1S/C27H55NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-23-21-25(2)31-24-22-27(3,4)30/h25,30H,5-24H2,1-4H3,(H,28,29)
InChIKeyDXOHICQYWANFAD-UHFFFAOYSA-N
MW441.74 g/mol
LogP7.32
Rot. Bonds23

About N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide

N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide (PubChem CID 145405657) has the molecular formula C27H55NO3 and a molecular weight of 441.74 g/mol. Its IUPAC name is N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide.

Molecular Properties

Compound NameN-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
PubChem CID145405657
Molecular FormulaC27H55NO3
Molecular Weight441.74 g/mol
Exact Mass441.42
IUPAC NameN-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)OCCC(C)(C)O
InChIInChI=1S/C27H55NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-23-21-25(2)31-24-22-27(3,4)30/h25,30H,5-24H2,1-4H3,(H,28,29)
InChIKeyDXOHICQYWANFAD-UHFFFAOYSA-N
XLogP7.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorobutyl)heptanamide
CID 114753993
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-(3-chlorobutyl)hexanamide
CID 114301760
N-(3-hexoxybutyl)-2-methylprop-2-enamide
CID 102118156
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970
N-heptyl-N'-(3-propan-2-yloxypropyl)butanediamide
CID 4554473
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
N-(3-bromo-4-methoxybutyl)dodecanamide
CID 106245142
N-(3-chloro-4-methoxybutyl)nonanamide
CID 114163175
3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
CID 146278354

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide?
The IUPAC name of N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide (CID 145405657) is N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide.
What is the SMILES notation for N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide?
The canonical SMILES for N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCC(C)OCCC(C)(C)O.
What is the InChIKey of N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide?
The InChIKey is DXOHICQYWANFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-23-21-25(2)31-24-22-27(3,4)30/h25,30H,5-24H2,1-4H3,(H,28,29).
What are the key properties of N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide?
N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide has a molecular weight of 441.74 g/mol, XLogP of 7.32, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide is sourced from PubChem (CID 145405657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).