N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide

C31H51NO2 — CID 150873593

IUPACN-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
SMILESCCCCC=CC=CC=CC=CCCC=CC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C31H51NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30(33)32-29-31(34,27-9-6-3)28-25-11-8-5-2/h12-19,22-24,26,34H,4-11,20-21,25,27-29H2,1-3H3,(H,32,33)
InChIKeyKUNUGZADOXOIIY-UHFFFAOYSA-N
MW469.75 g/mol
LogP8.30
Rot. Bonds21

About N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide

N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide (PubChem CID 150873593) has the molecular formula C31H51NO2 and a molecular weight of 469.75 g/mol. Its IUPAC name is N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide.

Molecular Properties

Compound NameN-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
PubChem CID150873593
Molecular FormulaC31H51NO2
Molecular Weight469.75 g/mol
Exact Mass469.39
IUPAC NameN-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
SMILESCCCCC=CC=CC=CC=CCCC=CC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C31H51NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30(33)32-29-31(34,27-9-6-3)28-25-11-8-5-2/h12-19,22-24,26,34H,4-11,20-21,25,27-29H2,1-3H3,(H,32,33)
InChIKeyKUNUGZADOXOIIY-UHFFFAOYSA-N
XLogP8.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150083010
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-hydroxy-2-propylhexyl)heptadeca-2,6,8,10,12-pentaenamide
CID 150342686
N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152597506
N-(2-ethyl-2-hydroxypentyl)heptadeca-2,4,6,10,12-pentaenamide
CID 150184396
N-(2-hydroxy-2-methylpropyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 172859631
N-(2-ethyl-2-hydroxyhexyl)hexadeca-2,6,8,10,12-pentaenamide
CID 151325633
N-(2-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013
N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
CID 152556040
(2E,4E)-N-(2-hydroxyethyl)icosa-2,4-dienamide
CID 21158622
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
N-methylhexadeca-2,4-dienamide
CID 123429480

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide?
The IUPAC name of N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide (CID 150873593) is N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide.
What is the SMILES notation for N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide?
The canonical SMILES for N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide is CCCCC=CC=CC=CC=CCCC=CC=CC(=O)NCC(O)(CCCC)CCCCCC.
What is the InChIKey of N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide?
The InChIKey is KUNUGZADOXOIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30(33)32-29-31(34,27-9-6-3)28-25-11-8-5-2/h12-19,22-24,26,34H,4-11,20-21,25,27-29H2,1-3H3,(H,32,33).
What are the key properties of N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide?
N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide has a molecular weight of 469.75 g/mol, XLogP of 8.30, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide is sourced from PubChem (CID 150873593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).