N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide

C20H31NO2 — CID 150590728

IUPACN-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
SMILESCCC=CC=CCCC=CC=CC=CC(=O)NCC(C)(O)CC
InChIInChI=1S/C20H31NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(3,23)5-2/h6-9,12-17,23H,4-5,10-11,18H2,1-3H3,(H,21,22)
InChIKeyIPUSKIXWNUGCMF-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.23
Rot. Bonds11

About N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide

N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide (PubChem CID 150590728) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
PubChem CID150590728
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC NameN-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
SMILESCCC=CC=CCCC=CC=CC=CC(=O)NCC(C)(O)CC
InChIInChI=1S/C20H31NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(3,23)5-2/h6-9,12-17,23H,4-5,10-11,18H2,1-3H3,(H,21,22)
InChIKeyIPUSKIXWNUGCMF-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.23
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-methylpropyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 172859631
N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150083010
N-(2-ethyl-2-hydroxypentyl)heptadeca-2,4,6,10,12-pentaenamide
CID 150184396
N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
CID 152556040
N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
CID 162920321
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 150873593
N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide
CID 77113943
N-(2-ethyl-2-hydroxyhexyl)hexadeca-2,6,8,10,12-pentaenamide
CID 151325633
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]hexa-2,4-dienamide
CID 103839882
(2E,4E,8Z,10E,12E)-N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide
CID 5318129
N-(2-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide (CID 150590728) is N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide is CCC=CC=CCCC=CC=CC=CC(=O)NCC(C)(O)CC.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide?
The InChIKey is IPUSKIXWNUGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(3,23)5-2/h6-9,12-17,23H,4-5,10-11,18H2,1-3H3,(H,21,22).
What are the key properties of N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide?
N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide has a molecular weight of 317.47 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide is sourced from PubChem (CID 150590728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).