2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid

C22H34O4 — CID 22665100

IUPAC2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
SMILESCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+
InChIKeyACSAQPSTIMIXGH-BQYQJAHWSA-N
MW362.51 g/mol
LogP6.21
Rot. Bonds14

About 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid

2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid (PubChem CID 22665100) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
PubChem CID22665100
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
SMILESCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+
InChIKeyACSAQPSTIMIXGH-BQYQJAHWSA-N
XLogP6.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.21
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

2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol;5-pentadecylbenzene-1,3-diol
CID 167577274
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid (CID 22665100) is 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid is CCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid?
The InChIKey is ACSAQPSTIMIXGH-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+.
What are the key properties of 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid?
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.21, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid is sourced from PubChem (CID 22665100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).