N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

C18H29NO3 — CID 162920321

IUPACN-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)(C)O
InChIInChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)
InChIKeyVBPJOLZEHVDXMU-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.08
Rot. Bonds11

About N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (PubChem CID 162920321) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
PubChem CID162920321
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC NameN-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)(C)O
InChIInChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)
InChIKeyVBPJOLZEHVDXMU-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(2E,4E,9E,11E)-8-hydroxy-N-(2-hydroxy-2-methylpropyl)-13-oxotetradeca-2,4,9,11-tetraenamide
CID 132575015
N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150590728
(2E,7E,9E,11R)-11-hydroxy-N-(2-hydroxy-2-methylpropyl)-6-oxododeca-2,7,9-trienamide
CID 101357060
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-ethyl-2-hydroxypentyl)heptadeca-2,4,6,10,12-pentaenamide
CID 150184396
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-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
CID 152556040
(2E,6Z,8E)-N-(2,2-dimethylpropyl)-10,11-dimethyldodeca-2,6,8-trienamide
CID 59903293
(2E,4E,8Z,10E,12E)-N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide
CID 5318129
(6E,10E)-11-methyltrideca-6,10-dien-3-one
CID 135383533

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (CID 162920321) is N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is CCC(=O)CCC=CCCC=CC=CC(=O)NCC(C)(C)O.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The InChIKey is VBPJOLZEHVDXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide has a molecular weight of 307.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is sourced from PubChem (CID 162920321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).