N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide

C26H43NO2 — CID 152597506

IUPACN-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
SMILESCC=CC=CC=CC=CCCC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C26H43NO2/c1-4-7-10-12-13-14-15-16-17-18-19-21-25(28)27-24-26(29,22-9-6-3)23-20-11-8-5-2/h4,7,10,12-16,19,21,29H,5-6,8-9,11,17-18,20,22-24H2,1-3H3,(H,27,28)
InChIKeyYWURYEPXKBGHJV-UHFFFAOYSA-N
MW401.64 g/mol
LogP6.58
Rot. Bonds17

About N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide

N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide (PubChem CID 152597506) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide.

Molecular Properties

Compound NameN-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
PubChem CID152597506
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC NameN-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
SMILESCC=CC=CC=CC=CCCC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C26H43NO2/c1-4-7-10-12-13-14-15-16-17-18-19-21-25(28)27-24-26(29,22-9-6-3)23-20-11-8-5-2/h4,7,10,12-16,19,21,29H,5-6,8-9,11,17-18,20,22-24H2,1-3H3,(H,27,28)
InChIKeyYWURYEPXKBGHJV-UHFFFAOYSA-N
XLogP6.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.58
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-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013
N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 150873593
N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150083010
N-(2-hydroxy-2-propylhexyl)heptadeca-2,6,8,10,12-pentaenamide
CID 150342686
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-ethyl-2-hydroxyhexyl)hexadeca-2,6,8,10,12-pentaenamide
CID 151325633
N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
CID 152556040
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
(2E,4E,8Z,10E,12E)-N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide
CID 5318129
(2E,7Z,9E)-N-(2-methylpropyl)undeca-2,7,9-trienamide
CID 10776149
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide?
The IUPAC name of N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide (CID 152597506) is N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide.
What is the SMILES notation for N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide?
The canonical SMILES for N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide is CC=CC=CC=CC=CCCC=CC(=O)NCC(O)(CCCC)CCCCCC.
What is the InChIKey of N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide?
The InChIKey is YWURYEPXKBGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-4-7-10-12-13-14-15-16-17-18-19-21-25(28)27-24-26(29,22-9-6-3)23-20-11-8-5-2/h4,7,10,12-16,19,21,29H,5-6,8-9,11,17-18,20,22-24H2,1-3H3,(H,27,28).
What are the key properties of N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide?
N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide has a molecular weight of 401.64 g/mol, XLogP of 6.58, 17 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)tetradeca-2,6,8,10,12-pentaenamide is sourced from PubChem (CID 152597506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).