N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide

C25H41NO2 — CID 152556040

IUPACN-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
SMILESCCCCCC=CC=CC=CC=CCCC=CC(=O)NCC(C)(O)CCCC
InChIInChI=1S/C25H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-25(3,28)22-7-5-2/h10-17,20-21,28H,4-9,18-19,22-23H2,1-3H3,(H,26,27)
InChIKeyYOMSXLAWDBPZTQ-UHFFFAOYSA-N
MW387.61 g/mol
LogP6.19
Rot. Bonds16

About N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide

N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide (PubChem CID 152556040) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
PubChem CID152556040
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC NameN-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
SMILESCCCCCC=CC=CC=CC=CCCC=CC(=O)NCC(C)(O)CCCC
InChIInChI=1S/C25H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-25(3,28)22-7-5-2/h10-17,20-21,28H,4-9,18-19,22-23H2,1-3H3,(H,26,27)
InChIKeyYOMSXLAWDBPZTQ-UHFFFAOYSA-N
XLogP6.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.19
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-hydroxy-2-propylhexyl)heptadeca-2,6,8,10,12-pentaenamide
CID 150342686
N-(2-ethyl-2-hydroxyhexyl)hexadeca-2,6,8,10,12-pentaenamide
CID 151325633
N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152597506
N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 150873593
N-(2-hydroxy-2-methylpropyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 172859631
N-(2-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013
N-(2-ethyl-2-hydroxypentyl)heptadeca-2,4,6,10,12-pentaenamide
CID 150184396
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150083010
N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150590728
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide?
The IUPAC name of N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide (CID 152556040) is N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide.
What is the SMILES notation for N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide?
The canonical SMILES for N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide is CCCCCC=CC=CC=CC=CCCC=CC(=O)NCC(C)(O)CCCC.
What is the InChIKey of N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide?
The InChIKey is YOMSXLAWDBPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23-25(3,28)22-7-5-2/h10-17,20-21,28H,4-9,18-19,22-23H2,1-3H3,(H,26,27).
What are the key properties of N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide?
N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide has a molecular weight of 387.61 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide is sourced from PubChem (CID 152556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).