[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol

C22H41NO2 — CID 99116631

IUPAC[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=N[C@](C)(CO)CO1
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h10-11,24H,3-9,12-20H2,1-2H3/b11-10+/t22-/m1/s1
InChIKeyHCIRJRYSFLWMMS-NELJVSICSA-N
MW351.58 g/mol
LogP6.20
Rot. Bonds16

About [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol

[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol (PubChem CID 99116631) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
PubChem CID99116631
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=N[C@](C)(CO)CO1
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h10-11,24H,3-9,12-20H2,1-2H3/b11-10+/t22-/m1/s1
InChIKeyHCIRJRYSFLWMMS-NELJVSICSA-N
XLogP6.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-heptadec-2-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 6435898
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol
CID 70538791
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
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
[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
2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole
CID 67928410
2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712816

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol (CID 99116631) is [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol is CCCCCCCC/C=C/CCCCCCCC1=N[C@](C)(CO)CO1.
What is the InChIKey of [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is HCIRJRYSFLWMMS-NELJVSICSA-N. The full InChI is InChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h10-11,24H,3-9,12-20H2,1-2H3/b11-10+/t22-/m1/s1.
What are the key properties of [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 351.58 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 99116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).