5-[(E)-pentadec-8-enyl]benzene-1,3-diol

C21H34O2 — CID 6916254

IUPAC5-[(E)-pentadec-8-enyl]benzene-1,3-diol
SMILESCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+
InChIKeyTUGAUFMQYWZJAB-BQYQJAHWSA-N
MW318.50 g/mol
LogP6.51
Rot. Bonds13

About 5-[(E)-pentadec-8-enyl]benzene-1,3-diol

5-[(E)-pentadec-8-enyl]benzene-1,3-diol (PubChem CID 6916254) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 5-[(E)-pentadec-8-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-pentadec-8-enyl]benzene-1,3-diol
PubChem CID6916254
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name5-[(E)-pentadec-8-enyl]benzene-1,3-diol
SMILESCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+
InChIKeyTUGAUFMQYWZJAB-BQYQJAHWSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
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

5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-undec-3-enylbenzene-1,3-diol
CID 71437101
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
CID 175718629
CID 175718629
5-[(E)-heptadec-2-enyl]benzene-1,3-diol
CID 131752392
5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
3-ethyl-5-pentylphenol
CID 130224031
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-pentadec-8-enyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-pentadec-8-enyl]benzene-1,3-diol (CID 6916254) is 5-[(E)-pentadec-8-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-pentadec-8-enyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-pentadec-8-enyl]benzene-1,3-diol is CCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[(E)-pentadec-8-enyl]benzene-1,3-diol?
The InChIKey is TUGAUFMQYWZJAB-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+.
What are the key properties of 5-[(E)-pentadec-8-enyl]benzene-1,3-diol?
5-[(E)-pentadec-8-enyl]benzene-1,3-diol has a molecular weight of 318.50 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-pentadec-8-enyl]benzene-1,3-diol is sourced from PubChem (CID 6916254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).