2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole

C26H51NO — CID 13410462

IUPAC2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCCCCCCC(CCCCCCCCCC)C1=NC(C)(C)CO1
InChIInChI=1S/C26H51NO/c1-5-7-9-11-13-15-17-19-21-24(25-27-26(3,4)23-28-25)22-20-18-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3
InChIKeyNWODHRJSVMJMDE-UHFFFAOYSA-N
MW393.70 g/mol
LogP8.87
Rot. Bonds19

About 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole

2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 13410462) has the molecular formula C26H51NO and a molecular weight of 393.70 g/mol. Its IUPAC name is 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole
PubChem CID13410462
Molecular FormulaC26H51NO
Molecular Weight393.70 g/mol
Exact Mass393.40
IUPAC Name2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCCCCCCC(CCCCCCCCCC)C1=NC(C)(C)CO1
InChIInChI=1S/C26H51NO/c1-5-7-9-11-13-15-17-19-21-24(25-27-26(3,4)23-28-25)22-20-18-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3
InChIKeyNWODHRJSVMJMDE-UHFFFAOYSA-N
XLogP8.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-decan-2-yl-4-methyl-5H-1,3-oxazol-4-yl)methanol
CID 19844010
2-[(Z)-1-fluorononadec-13-en-4,7-diynyl]-4,4-dimethyl-5H-1,3-oxazole
CID 13044955
2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10378605
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
2-[(9E,11Z)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712819
2-undecan-5-yl-4,5-dihydro-1,3-oxazole-4-carbonitrile
CID 155019743
2-(4,5-dihydro-1,3-oxazol-2-yl)decan-1-ol
CID 22413854
6-diethoxyphosphoryl-6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)hexan-2-one
CID 101092521
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
N,N-dimethyl-1-(2-methyloxiran-2-yl)dodecan-1-amine
CID 141350662

Frequently Asked Questions

What is the IUPAC name of 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole (CID 13410462) is 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole is CCCCCCCCCCC(CCCCCCCCCC)C1=NC(C)(C)CO1.
What is the InChIKey of 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is NWODHRJSVMJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO/c1-5-7-9-11-13-15-17-19-21-24(25-27-26(3,4)23-28-25)22-20-18-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3.
What are the key properties of 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole?
2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 393.70 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosan-11-yl-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 13410462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).