2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole

C30H54N2O2 — CID 67259453

IUPAC2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole
SMILESC1CCC(C2=NCCO2)CC1.CCCCCCCCC=CCCCCCCCCC1=NCCO1
InChIInChI=1S/C21H39NO.C9H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;1-2-4-8(5-3-1)9-10-6-7-11-9/h9-10H,2-8,11-20H2,1H3;8H,1-7H2
InChIKeyOTRHFSJRBGQBMR-UHFFFAOYSA-N
MW474.77 g/mol
LogP8.84
Rot. Bonds17

About 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole

2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole (PubChem CID 67259453) has the molecular formula C30H54N2O2 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole
PubChem CID67259453
Molecular FormulaC30H54N2O2
Molecular Weight474.77 g/mol
Exact Mass474.42
IUPAC Name2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole
SMILESC1CCC(C2=NCCO2)CC1.CCCCCCCCC=CCCCCCCCCC1=NCCO1
InChIInChI=1S/C21H39NO.C9H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;1-2-4-8(5-3-1)9-10-6-7-11-9/h9-10H,2-8,11-20H2,1H3;8H,1-7H2
InChIKeyOTRHFSJRBGQBMR-UHFFFAOYSA-N
XLogP8.84
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
CID 101452817
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
CID 102460926
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
cyclohexyl-dimethyl-[(E)-undec-2-enoxy]silane
CID 5353206
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
2-[(Z)-heptadec-8-enyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 42604382
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole (CID 67259453) is 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole is C1CCC(C2=NCCO2)CC1.CCCCCCCCC=CCCCCCCCCC1=NCCO1.
What is the InChIKey of 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole?
The InChIKey is OTRHFSJRBGQBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO.C9H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20-23-21;1-2-4-8(5-3-1)9-10-6-7-11-9/h9-10H,2-8,11-20H2,1H3;8H,1-7H2.
What are the key properties of 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole?
2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole has a molecular weight of 474.77 g/mol, XLogP of 8.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 67259453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).