2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole

C22H39NO — CID 91712816

IUPAC2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESC/C=C\C/C=C\CCCCCCCCCCCC1=NC(C)(C)CO1
InChIInChI=1S/C22H39NO/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/h4-5,7-8H,6,9-20H2,1-3H3/b5-4-,8-7-
InChIKeyAXNZNXHFYRZANY-UTOQUPLUSA-N
MW333.56 g/mol
LogP7.01
Rot. Bonds14

About 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole

2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 91712816) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID91712816
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESC/C=C\C/C=C\CCCCCCCCCCCC1=NC(C)(C)CO1
InChIInChI=1S/C22H39NO/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/h4-5,7-8H,6,9-20H2,1-3H3/b5-4-,8-7-
InChIKeyAXNZNXHFYRZANY-UTOQUPLUSA-N
XLogP7.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 57.01
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

4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
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-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
CID 91705221
2-(15-fluoropentadecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705204
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
4,4-dimethyl-2-(3-phenylpropyl)-5H-1,3-oxazole
CID 10727505
2-(12-cyclopent-2-en-1-yldodecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705170
undeca-6,9-dien-1-ol
CID 54169368
tetradeca-1,3,9,12-tetraene
CID 174407710

Frequently Asked Questions

What is the IUPAC name of 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole (CID 91712816) is 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole is C/C=C\C/C=C\CCCCCCCCCCCC1=NC(C)(C)CO1.
What is the InChIKey of 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is AXNZNXHFYRZANY-UTOQUPLUSA-N. The full InChI is InChI=1S/C22H39NO/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/h4-5,7-8H,6,9-20H2,1-3H3/b5-4-,8-7-.
What are the key properties of 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 333.56 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 91712816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).