2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole

C22H41NO — CID 5370405

IUPAC2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CO1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(2,3)20-24-21/h11-12H,4-10,13-20H2,1-3H3/b12-11+
InChIKeyCHAMUCPNQGNBLJ-VAWYXSNFSA-N
MW335.58 g/mol
LogP7.23
Rot. Bonds15

About 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole

2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 5370405) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID5370405
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CO1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(2,3)20-24-21/h11-12H,4-10,13-20H2,1-3H3/b12-11+
InChIKeyCHAMUCPNQGNBLJ-VAWYXSNFSA-N
XLogP7.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685
2-(15-fluoropentadecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705204
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
CID 91705221
[2-[(E)-heptadec-2-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 6435898
2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole
CID 67928410
[4-(hydroxymethyl)-2-[4-[4-(hydroxymethyl)-4-(octadec-9-enoyloxymethyl)-5H-1,3-oxazol-2-yl]butyl]-5H-1,3-oxazol-4-yl]methyl octadec-9-enoate
CID 57356480
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole (CID 5370405) is 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole is CCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CO1.
What is the InChIKey of 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is CHAMUCPNQGNBLJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(2,3)20-24-21/h11-12H,4-10,13-20H2,1-3H3/b12-11+.
What are the key properties of 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 335.58 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 5370405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).