5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol

C23H36O3 — CID 156581418

IUPAC5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol
SMILESC[C@H](O)CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H36O3/c1-20(24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21-17-22(25)19-23(26)18-21/h2-3,7,9,17-20,24-26H,4-6,8,10-16H2,1H3/b3-2-,9-7-/t20-/m0/s1
InChIKeyFTDAHSABGDJTEP-ZYHYHPKQSA-N
MW360.54 g/mol
LogP6.03
Rot. Bonds14

About 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol

5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol (PubChem CID 156581418) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol
PubChem CID156581418
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol
SMILESC[C@H](O)CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H36O3/c1-20(24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21-17-22(25)19-23(26)18-21/h2-3,7,9,17-20,24-26H,4-6,8,10-16H2,1H3/b3-2-,9-7-/t20-/m0/s1
InChIKeyFTDAHSABGDJTEP-ZYHYHPKQSA-N
XLogP6.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.03
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol?
The IUPAC name of 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol (CID 156581418) is 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol?
The canonical SMILES for 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol is C[C@H](O)CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol?
The InChIKey is FTDAHSABGDJTEP-ZYHYHPKQSA-N. The full InChI is InChI=1S/C23H36O3/c1-20(24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21-17-22(25)19-23(26)18-21/h2-3,7,9,17-20,24-26H,4-6,8,10-16H2,1H3/b3-2-,9-7-/t20-/m0/s1.
What are the key properties of 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol?
5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol has a molecular weight of 360.54 g/mol, XLogP of 6.03, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8Z,11Z,16S)-16-hydroxyheptadeca-8,11-dienyl]benzene-1,3-diol is sourced from PubChem (CID 156581418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).