N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide

C13H27NO2 — CID 106843836

IUPACN-(4-hydroxybutyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCCO)CC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-11(10-13(2,3)4)9-12(16)14-7-5-6-8-15/h11,15H,5-10H2,1-4H3,(H,14,16)
InChIKeyZHADNUKSSUMWGW-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.34
Rot. Bonds7

About N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide

N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide (PubChem CID 106843836) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-3,5,5-trimethylhexanamide
PubChem CID106843836
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC NameN-(4-hydroxybutyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCCO)CC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-11(10-13(2,3)4)9-12(16)14-7-5-6-8-15/h11,15H,5-10H2,1-4H3,(H,14,16)
InChIKeyZHADNUKSSUMWGW-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopropyl)-3,5,5-trimethylhexanamide
CID 62666428
N-(2-chloroethyl)-3,5,5-trimethylhexanamide
CID 61286860
N-(3-azidopropyl)-3,5,5-trimethylhexanamide
CID 61344869
N-[3-(cyclopropylamino)propyl]-3,5,5-trimethylhexanamide
CID 43596504
N-(3-aminobutyl)-3,5,5-trimethylhexanamide
CID 63253495
(3R)-N-(3-hydroxypropyl)-3-methylpentanamide
CID 173107720
N-[2-(2-hydroxypropylamino)ethyl]-3,5,5-trimethylhexanamide
CID 113430451
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
5-(3-hydroxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62966087
3-amino-N-(5-hydroxypentyl)-4-methylpentanamide
CID 107317604
N-(4-hydroxy-2-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 115968914
3-hydroxy-3-methyl-4-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 66001344

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide (CID 106843836) is N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide is CC(CC(=O)NCCCCO)CC(C)(C)C.
What is the InChIKey of N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide?
The InChIKey is ZHADNUKSSUMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(10-13(2,3)4)9-12(16)14-7-5-6-8-15/h11,15H,5-10H2,1-4H3,(H,14,16).
What are the key properties of N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide?
N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide has a molecular weight of 229.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 106843836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).