2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid

C22H30O3 — CID 5388781

IUPAC2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+
InChIKeyQUVGEKPNSCFQIR-AOSYACOCSA-N
MW342.48 g/mol
LogP6.05
Rot. Bonds13

About 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid

2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid (PubChem CID 5388781) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid
PubChem CID5388781
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+
InChIKeyQUVGEKPNSCFQIR-AOSYACOCSA-N
XLogP6.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid?
The IUPAC name of 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid (CID 5388781) is 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid?
The canonical SMILES for 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid is C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid?
The InChIKey is QUVGEKPNSCFQIR-AOSYACOCSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+.
What are the key properties of 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid?
2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid has a molecular weight of 342.48 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid is sourced from PubChem (CID 5388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).