[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol

C23H41NO2 — CID 92529685

IUPAC[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCC/C=C/C/C=C\CCCCCCCC1=N[C@@](CC)(CO)CO1
InChIInChI=1S/C23H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-23(4-2,20-25)21-26-22/h8-9,11-12,25H,3-7,10,13-21H2,1-2H3/b9-8+,12-11-/t23-/m0/s1
InChIKeyXAJXPLMBNBLPIW-PUXKVJHDSA-N
MW363.59 g/mol
LogP6.37
Rot. Bonds16

About [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol

[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol (PubChem CID 92529685) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
PubChem CID92529685
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCC/C=C/C/C=C\CCCCCCCC1=N[C@@](CC)(CO)CO1
InChIInChI=1S/C23H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-23(4-2,20-25)21-26-22/h8-9,11-12,25H,3-7,10,13-21H2,1-2H3/b9-8+,12-11-/t23-/m0/s1
InChIKeyXAJXPLMBNBLPIW-PUXKVJHDSA-N
XLogP6.37
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.37
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'}

Analyze [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol with MolForge

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Related Compounds

[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
[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
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
2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712816
[2-[(E)-heptadec-2-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 6435898
[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
CID 20838889
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol (CID 92529685) is [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol is CCCCC/C=C/C/C=C\CCCCCCCC1=N[C@@](CC)(CO)CO1.
What is the InChIKey of [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is XAJXPLMBNBLPIW-PUXKVJHDSA-N. The full InChI is InChI=1S/C23H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-23(4-2,20-25)21-26-22/h8-9,11-12,25H,3-7,10,13-21H2,1-2H3/b9-8+,12-11-/t23-/m0/s1.
What are the key properties of [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol?
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 363.59 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 92529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).