5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol

C23H38O3 — CID 23626633

IUPAC5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol
SMILESCCCCCC[C@H](O)C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1
InChIKeyQKJHTDPOTJRZOH-DGDFFNOKSA-N
MW362.55 g/mol
LogP6.26
Rot. Bonds15

About 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol

5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol (PubChem CID 23626633) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol
PubChem CID23626633
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol
SMILESCCCCCC[C@H](O)C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1
InChIKeyQKJHTDPOTJRZOH-DGDFFNOKSA-N
XLogP6.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.26
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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Related Compounds

Cannabidiol
CID 644019
Cannabidivarin
CID 11601669
Hexylresorcinol
CID 3610
Tapinarof
CID 6439522
Pinosylvin
CID 5280457
CP 47497
CID 125835
Cannabicyclohexanol
CID 23986041
2-Methylresorcinol
CID 11843
Orcinol
CID 10436
Cannabigerol
CID 5315659
5-Pentadecylresorcinol
CID 76617
Abnormal Cannabidiol
CID 89949

Frequently Asked Questions

What is the IUPAC name of 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol?
The IUPAC name of 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol (CID 23626633) is 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol?
The canonical SMILES for 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol is CCCCCC[C@H](O)C/C=C\CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol?
The InChIKey is QKJHTDPOTJRZOH-DGDFFNOKSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1.
What are the key properties of 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol?
5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol has a molecular weight of 362.55 g/mol, XLogP of 6.26, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol is sourced from PubChem (CID 23626633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).